13-N,28-N-bis(4-tert-butyl-2-phenylphenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;1-N,6-N-bis(3-methyldibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine;1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine

C268H196N10O5 — CID 165097666

About 13-N,28-N-bis(4-tert-butyl-2-phenylphenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;1-N,6-N-bis(3-methyldibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine;1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine

13-N,28-N-bis(4-tert-butyl-2-phenylphenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;1-N,6-N-bis(3-methyldibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine;1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine (PubChem CID 165097666) has the molecular formula C268H196N10O5 and a molecular weight of 3636.58 g/mol. Its IUPAC name is 13-N,28-N-bis(4-tert-butyl-2-phenylphenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;1-N,6-N-bis(3-methyldibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine;1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine.

Molecular Properties

• Compound Name: 13-N,28-N-bis(4-tert-butyl-2-phenylphenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;1-N,6-N-bis(3-methyldibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine;1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine
• PubChem CID: 165097666
• Molecular Formula: C268H196N10O5
• Molecular Weight: 3636.58 g/mol
• Exact Mass: 3633.54
• IUPAC Name: 13-N,28-N-bis(4-tert-butyl-2-phenylphenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;1-N,6-N-bis(3-methyldibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine;1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3-c3ccccc3)c3c4ccccc4n5c23)c(-c2ccccc2)c1.Cc1ccc(-c2ccccc2)cc1N(c1cc2c(C(C)C)cc(N(c3cc(-c4ccccc4)ccc3C)c3cccc4c3oc3ccccc34)c3ccc4c(C(C)C)ccc1c4c23)c1cccc2c1oc1ccccc12.Cc1ccc2c(oc3ccccc32)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(C)ccc5c4oc4ccccc45)ccc4ccc1c2c43.c1ccc(-c2ccc(N(c3ccc4cc5c(cc4c3)oc3cc4cc(N(c6ccc(-c7ccccc7)cc6)c6ccccc6-c6ccccc6)ccc4cc35)c3ccccc3-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C74H58N4.C72H56N2O2.C68H46N2O.C54H36N2O2/c1-73(2,3)49-35-39-63(57(43-49)47-23-11-7-12-24-47)75(51-27-15-9-16-28-51)65-41-37-53-59-45-68-60(46-67(59)77-61-33-21-19-31-55(61)69(65)71(53)77)54-38-42-66(70-56-32-20-22-34-62(56)78(68)72(54)70)76(52-29-17-10-18-30-52)64-40-36-50(74(4,5)6)44-58(64)48-25-13-8-14-26-48;1-43(2)51-35-37-57-66(74(64-40-50(34-32-46(64)6)48-21-11-8-12-22-48)62-28-18-26-56-53-24-14-16-30-68(53)76-72(56)62)42-60-59(44(3)4)41-65(58-38-36-54(51)69(57)70(58)60)73(63-39-49(33-31-45(63)5)47-19-9-7-10-20-47)61-27-17-25-55-52-23-13-15-29-67(52)75-71(55)61;1-5-17-47(18-6-1)49-29-35-57(36-30-49)69(65-27-15-13-25-61(65)51-21-9-3-10-22-51)59-39-33-53-43-63-64-44-54-34-40-60(42-56(54)46-68(64)71-67(63)45-55(53)41-59)70(58-37-31-50(32-38-58)48-19-7-2-8-20-48)66-28-16-14-26-62(66)52-23-11-4-12-24-52;1-33-21-27-41-39-17-9-11-19-47(39)57-53(41)51(33)55(37-13-5-3-6-14-37)45-31-25-35-24-30-44-46(32-26-36-23-29-43(45)49(35)50(36)44)56(38-15-7-4-8-16-38)52-34(2)22-28-42-40-18-10-12-20-48(40)58-54(42)52/h7-46H,1-6H3;7-44H,1-6H3;1-46H;3-32H,1-2H3
• InChIKey: XUAAVRSGAYSYGL-UHFFFAOYSA-N
• XLogP: 77.81
• TPSA: 100.44 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 283
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3636.58
LogP ≤ 5	77.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-N,28-N-bis(4-tert-butyl-2-phenylphenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;1-N,6-N-bis(3-methyldibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine;1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine?

The IUPAC name of 13-N,28-N-bis(4-tert-butyl-2-phenylphenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;1-N,6-N-bis(3-methyldibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine;1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine (CID 165097666) is 13-N,28-N-bis(4-tert-butyl-2-phenylphenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;1-N,6-N-bis(3-methyldibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine;1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine.

What is the SMILES notation for 13-N,28-N-bis(4-tert-butyl-2-phenylphenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;1-N,6-N-bis(3-methyldibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine;1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine?

The canonical SMILES for 13-N,28-N-bis(4-tert-butyl-2-phenylphenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;1-N,6-N-bis(3-methyldibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine;1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine is CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3-c3ccccc3)c3c4ccccc4n5c23)c(-c2ccccc2)c1.Cc1ccc(-c2ccccc2)cc1N(c1cc2c(C(C)C)cc(N(c3cc(-c4ccccc4)ccc3C)c3cccc4c3oc3ccccc34)c3ccc4c(C(C)C)ccc1c4c23)c1cccc2c1oc1ccccc12.Cc1ccc2c(oc3ccccc32)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(C)ccc5c4oc4ccccc45)ccc4ccc1c2c43.c1ccc(-c2ccc(N(c3ccc4cc5c(cc4c3)oc3cc4cc(N(c6ccc(-c7ccccc7)cc6)c6ccccc6-c6ccccc6)ccc4cc35)c3ccccc3-c3ccccc3)cc2)cc1.

What is the InChIKey of 13-N,28-N-bis(4-tert-butyl-2-phenylphenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;1-N,6-N-bis(3-methyldibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine;1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine?

The InChIKey is XUAAVRSGAYSYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H58N4.C72H56N2O2.C68H46N2O.C54H36N2O2/c1-73(2,3)49-35-39-63(57(43-49)47-23-11-7-12-24-47)75(51-27-15-9-16-28-51)65-41-37-53-59-45-68-60(46-67(59)77-61-33-21-19-31-55(61)69(65)71(53)77)54-38-42-66(70-56-32-20-22-34-62(56)78(68)72(54)70)76(52-29-17-10-18-30-52)64-40-36-50(74(4,5)6)44-58(64)48-25-13-8-14-26-48;1-43(2)51-35-37-57-66(74(64-40-50(34-32-46(64)6)48-21-11-8-12-22-48)62-28-18-26-56-53-24-14-16-30-68(53)76-72(56)62)42-60-59(44(3)4)41-65(58-38-36-54(51)69(57)70(58)60)73(63-39-49(33-31-45(63)5)47-19-9-7-10-20-47)61-27-17-25-55-52-23-13-15-29-67(52)75-71(55)61;1-5-17-47(18-6-1)49-29-35-57(36-30-49)69(65-27-15-13-25-61(65)51-21-9-3-10-22-51)59-39-33-53-43-63-64-44-54-34-40-60(42-56(54)46-68(64)71-67(63)45-55(53)41-59)70(58-37-31-50(32-38-58)48-19-7-2-8-20-48)66-28-16-14-26-62(66)52-23-11-4-12-24-52;1-33-21-27-41-39-17-9-11-19-47(39)57-53(41)51(33)55(37-13-5-3-6-14-37)45-31-25-35-24-30-44-46(32-26-36-23-29-43(45)49(35)50(36)44)56(38-15-7-4-8-16-38)52-34(2)22-28-42-40-18-10-12-20-48(40)58-54(42)52/h7-46H,1-6H3;7-44H,1-6H3;1-46H;3-32H,1-2H3.

What are the key properties of 13-N,28-N-bis(4-tert-butyl-2-phenylphenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;1-N,6-N-bis(3-methyldibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine;1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine?

13-N,28-N-bis(4-tert-butyl-2-phenylphenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;1-N,6-N-bis(3-methyldibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine;1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine has a molecular weight of 3636.58 g/mol, XLogP of 77.81, 34 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 13-N,28-N-bis(4-tert-butyl-2-phenylphenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;1-N,6-N-bis(3-methyldibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine;1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine is sourced from PubChem (CID 165097666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).