13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-13-N,28-N-di(dibenzofuran-4-yl)-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

C82H58N4O2 — CID 171729054

About 13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-13-N,28-N-di(dibenzofuran-4-yl)-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

13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-13-N,28-N-di(dibenzofuran-4-yl)-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 (PubChem CID 171729054) has the molecular formula C82H58N4O2 and a molecular weight of 1131.39 g/mol. Its IUPAC name is 13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-13-N,28-N-di(dibenzofuran-4-yl)-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.

Molecular Properties

• Compound Name: 13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-13-N,28-N-di(dibenzofuran-4-yl)-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
• PubChem CID: 171729054
• Molecular Formula: C82H58N4O2
• Molecular Weight: 1131.39 g/mol
• Exact Mass: 1130.46
• IUPAC Name: 13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-13-N,28-N-di(dibenzofuran-4-yl)-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
• SMILES: CC(C)(C)c1cc2ccccc2cc1N(c1cccc2c1oc1ccccc12)c1ccc2c3cc4c(cc3n3c5ccccc5c1c23)c1ccc(N(c2cc3ccccc3cc2C(C)(C)C)c2cccc3c2oc2ccccc23)c2c3ccccc3n4c12
• InChI: InChI=1S/C82H58N4O2/c1-81(2,3)61-41-47-21-7-9-23-49(47)43-71(61)83(67-33-19-29-55-51-25-13-17-35-73(51)87-79(55)67)65-39-37-53-59-45-70-60(46-69(59)85-63-31-15-11-27-57(63)75(65)77(53)85)54-38-40-66(76-58-28-12-16-32-64(58)86(70)78(54)76)84(68-34-20-30-56-52-26-14-18-36-74(52)88-80(56)68)72-44-50-24-10-8-22-48(50)42-62(72)82(4,5)6/h7-46H,1-6H3
• InChIKey: SJCZZVGRNIDOMT-UHFFFAOYSA-N
• XLogP: 23.63
• TPSA: 41.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.39
LogP ≤ 5	23.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-13-N,28-N-di(dibenzofuran-4-yl)-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?

The IUPAC name of 13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-13-N,28-N-di(dibenzofuran-4-yl)-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 (CID 171729054) is 13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-13-N,28-N-di(dibenzofuran-4-yl)-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.

What is the SMILES notation for 13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-13-N,28-N-di(dibenzofuran-4-yl)-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?

The canonical SMILES for 13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-13-N,28-N-di(dibenzofuran-4-yl)-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 is CC(C)(C)c1cc2ccccc2cc1N(c1cccc2c1oc1ccccc12)c1ccc2c3cc4c(cc3n3c5ccccc5c1c23)c1ccc(N(c2cc3ccccc3cc2C(C)(C)C)c2cccc3c2oc2ccccc23)c2c3ccccc3n4c12.

What is the InChIKey of 13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-13-N,28-N-di(dibenzofuran-4-yl)-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?

The InChIKey is SJCZZVGRNIDOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H58N4O2/c1-81(2,3)61-41-47-21-7-9-23-49(47)43-71(61)83(67-33-19-29-55-51-25-13-17-35-73(51)87-79(55)67)65-39-37-53-59-45-70-60(46-69(59)85-63-31-15-11-27-57(63)75(65)77(53)85)54-38-40-66(76-58-28-12-16-32-64(58)86(70)78(54)76)84(68-34-20-30-56-52-26-14-18-36-74(52)88-80(56)68)72-44-50-24-10-8-22-48(50)42-62(72)82(4,5)6/h7-46H,1-6H3.

What are the key properties of 13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-13-N,28-N-di(dibenzofuran-4-yl)-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?

13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-13-N,28-N-di(dibenzofuran-4-yl)-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 has a molecular weight of 1131.39 g/mol, XLogP of 23.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-13-N,28-N-di(dibenzofuran-4-yl)-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 is sourced from PubChem (CID 171729054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).