13,28-di(carbazol-9-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-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;4-[28-(4-isocyanophenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-13-yl]benzonitrile

C152H80N10O2 — CID 161057410

About 13,28-di(carbazol-9-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-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;4-[28-(4-isocyanophenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-13-yl]benzonitrile

13,28-di(carbazol-9-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-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;4-[28-(4-isocyanophenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-13-yl]benzonitrile (PubChem CID 161057410) has the molecular formula C152H80N10O2 and a molecular weight of 2078.38 g/mol. Its IUPAC name is 13,28-di(carbazol-9-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-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;4-[28-(4-isocyanophenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-13-yl]benzonitrile.

Molecular Properties

• Compound Name: 13,28-di(carbazol-9-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-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;4-[28-(4-isocyanophenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-13-yl]benzonitrile
• PubChem CID: 161057410
• Molecular Formula: C152H80N10O2
• Molecular Weight: 2078.38 g/mol
• Exact Mass: 2076.65
• IUPAC Name: 13,28-di(carbazol-9-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-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;4-[28-(4-isocyanophenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-13-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(-c3ccc(C#N)cc3)c3c4ccccc4n5c23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc2c3cc4c(cc3n3c5ccccc5c1c23)c1ccc(-n2c3ccccc3c3ccccc32)c2c3ccccc3n4c12.c1ccc2c(c1)oc1c(-c3ccc4c5cc6c(cc5n5c7ccccc7c3c45)c3ccc(-c4cccc5c4oc4ccccc45)c4c5ccccc5n6c34)cccc12
• InChI: InChI=1S/C54H30N4.C54H28N2O2.C44H22N4/c1-7-19-41-31(13-1)32-14-2-8-20-42(32)55(41)47-27-25-35-39-29-50-40(30-49(39)57-45-23-11-5-17-37(45)51(47)53(35)57)36-26-28-48(52-38-18-6-12-24-46(38)58(50)54(36)52)56-43-21-9-3-15-33(43)34-16-4-10-22-44(34)56;1-5-19-43-39(13-1)49-31(37-17-9-15-35-29-11-3-7-21-47(29)57-53(35)37)23-25-33-41-28-46-42(27-45(41)55(43)51(33)49)34-26-24-32(50-40-14-2-6-20-44(40)56(46)52(34)50)38-18-10-16-36-30-12-4-8-22-48(30)58-54(36)38;1-46-28-16-14-27(15-17-28)30-19-21-32-36-23-39-35(22-40(36)48-38-9-5-3-7-34(38)42(30)44(32)48)31-20-18-29(26-12-10-25(24-45)11-13-26)41-33-6-2-4-8-37(33)47(39)43(31)41/h1-30H;1-28H;2-23H
• InChIKey: UCXZOQGSHQNTGZ-UHFFFAOYSA-N
• XLogP: 41.04
• TPSA: 90.75 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2078.38
LogP ≤ 5	41.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,28-di(carbazol-9-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-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;4-[28-(4-isocyanophenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-13-yl]benzonitrile?

The IUPAC name of 13,28-di(carbazol-9-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-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;4-[28-(4-isocyanophenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-13-yl]benzonitrile (CID 161057410) is 13,28-di(carbazol-9-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-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;4-[28-(4-isocyanophenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-13-yl]benzonitrile.

What is the SMILES notation for 13,28-di(carbazol-9-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-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;4-[28-(4-isocyanophenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-13-yl]benzonitrile?

The canonical SMILES for 13,28-di(carbazol-9-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-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;4-[28-(4-isocyanophenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-13-yl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(-c3ccc(C#N)cc3)c3c4ccccc4n5c23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc2c3cc4c(cc3n3c5ccccc5c1c23)c1ccc(-n2c3ccccc3c3ccccc32)c2c3ccccc3n4c12.c1ccc2c(c1)oc1c(-c3ccc4c5cc6c(cc5n5c7ccccc7c3c45)c3ccc(-c4cccc5c4oc4ccccc45)c4c5ccccc5n6c34)cccc12.

What is the InChIKey of 13,28-di(carbazol-9-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-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;4-[28-(4-isocyanophenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-13-yl]benzonitrile?

The InChIKey is UCXZOQGSHQNTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N4.C54H28N2O2.C44H22N4/c1-7-19-41-31(13-1)32-14-2-8-20-42(32)55(41)47-27-25-35-39-29-50-40(30-49(39)57-45-23-11-5-17-37(45)51(47)53(35)57)36-26-28-48(52-38-18-6-12-24-46(38)58(50)54(36)52)56-43-21-9-3-15-33(43)34-16-4-10-22-44(34)56;1-5-19-43-39(13-1)49-31(37-17-9-15-35-29-11-3-7-21-47(29)57-53(35)37)23-25-33-41-28-46-42(27-45(41)55(43)51(33)49)34-26-24-32(50-40-14-2-6-20-44(40)56(46)52(34)50)38-18-10-16-36-30-12-4-8-22-48(30)58-54(36)38;1-46-28-16-14-27(15-17-28)30-19-21-32-36-23-39-35(22-40(36)48-38-9-5-3-7-34(38)42(30)44(32)48)31-20-18-29(26-12-10-25(24-45)11-13-26)41-33-6-2-4-8-37(33)47(39)43(31)41/h1-30H;1-28H;2-23H.

What are the key properties of 13,28-di(carbazol-9-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-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;4-[28-(4-isocyanophenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-13-yl]benzonitrile?

13,28-di(carbazol-9-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-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;4-[28-(4-isocyanophenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-13-yl]benzonitrile has a molecular weight of 2078.38 g/mol, XLogP of 41.04, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 13,28-di(carbazol-9-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-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;4-[28-(4-isocyanophenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-13-yl]benzonitrile is sourced from PubChem (CID 161057410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).