7-N,7-N,39-N,39-N-tetrakis(9-methylcarbazol-3-yl)-4,42-dioxa-23-azaundecacyclo[22.19.0.02,22.03,15.05,14.08,13.016,21.025,30.031,43.032,41.033,38]tritetraconta-1(24),2(22),3(15),5(14),6,8,10,12,16,18,20,25,27,29,31(43),32(41),33,35,37,39-icosaene-7,39-diamine

C92H59N7O2 — CID 156576474

About 7-N,7-N,39-N,39-N-tetrakis(9-methylcarbazol-3-yl)-4,42-dioxa-23-azaundecacyclo[22.19.0.02,22.03,15.05,14.08,13.016,21.025,30.031,43.032,41.033,38]tritetraconta-1(24),2(22),3(15),5(14),6,8,10,12,16,18,20,25,27,29,31(43),32(41),33,35,37,39-icosaene-7,39-diamine

7-N,7-N,39-N,39-N-tetrakis(9-methylcarbazol-3-yl)-4,42-dioxa-23-azaundecacyclo[22.19.0.02,22.03,15.05,14.08,13.016,21.025,30.031,43.032,41.033,38]tritetraconta-1(24),2(22),3(15),5(14),6,8,10,12,16,18,20,25,27,29,31(43),32(41),33,35,37,39-icosaene-7,39-diamine (PubChem CID 156576474) has the molecular formula C92H59N7O2 and a molecular weight of 1294.53 g/mol. Its IUPAC name is 7-N,7-N,39-N,39-N-tetrakis(9-methylcarbazol-3-yl)-4,42-dioxa-23-azaundecacyclo[22.19.0.02,22.03,15.05,14.08,13.016,21.025,30.031,43.032,41.033,38]tritetraconta-1(24),2(22),3(15),5(14),6,8,10,12,16,18,20,25,27,29,31(43),32(41),33,35,37,39-icosaene-7,39-diamine.

Molecular Properties

• Compound Name: 7-N,7-N,39-N,39-N-tetrakis(9-methylcarbazol-3-yl)-4,42-dioxa-23-azaundecacyclo[22.19.0.02,22.03,15.05,14.08,13.016,21.025,30.031,43.032,41.033,38]tritetraconta-1(24),2(22),3(15),5(14),6,8,10,12,16,18,20,25,27,29,31(43),32(41),33,35,37,39-icosaene-7,39-diamine
• PubChem CID: 156576474
• Molecular Formula: C92H59N7O2
• Molecular Weight: 1294.53 g/mol
• Exact Mass: 1293.47
• IUPAC Name: 7-N,7-N,39-N,39-N-tetrakis(9-methylcarbazol-3-yl)-4,42-dioxa-23-azaundecacyclo[22.19.0.02,22.03,15.05,14.08,13.016,21.025,30.031,43.032,41.033,38]tritetraconta-1(24),2(22),3(15),5(14),6,8,10,12,16,18,20,25,27,29,31(43),32(41),33,35,37,39-icosaene-7,39-diamine
• SMILES: Cn1c2ccccc2c2cc(N(c3ccc4c(c3)c3ccccc3n4C)c3cc4oc5c(c6ccccc6c6[nH]c7c8ccccc8c8c(oc9cc(N(c%10ccc%11c(c%10)c%10ccccc%10n%11C)c%10ccc%11c(c%10)c%10ccccc%10n%11C)c%10ccccc%10c98)c7c65)c4c4ccccc34)ccc21
• InChI: InChI=1S/C92H59N7O2/c1-94-71-33-17-13-23-57(71)67-45-51(37-41-75(67)94)98(52-38-42-76-68(46-52)58-24-14-18-34-72(58)95(76)2)79-49-81-83(61-27-7-5-21-55(61)79)85-63-29-9-11-31-65(63)89-87(91(85)100-81)88-90(93-89)66-32-12-10-30-64(66)86-84-62-28-8-6-22-56(62)80(50-82(84)101-92(86)88)99(53-39-43-77-69(47-53)59-25-15-19-35-73(59)96(77)3)54-40-44-78-70(48-54)60-26-16-20-36-74(60)97(78)4/h5-50,93H,1-4H3
• InChIKey: HCKXXFZMBVRKRW-UHFFFAOYSA-N
• XLogP: 25.25
• TPSA: 68.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1294.53
LogP ≤ 5	25.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-N,7-N,39-N,39-N-tetrakis(9-methylcarbazol-3-yl)-4,42-dioxa-23-azaundecacyclo[22.19.0.02,22.03,15.05,14.08,13.016,21.025,30.031,43.032,41.033,38]tritetraconta-1(24),2(22),3(15),5(14),6,8,10,12,16,18,20,25,27,29,31(43),32(41),33,35,37,39-icosaene-7,39-diamine?

The IUPAC name of 7-N,7-N,39-N,39-N-tetrakis(9-methylcarbazol-3-yl)-4,42-dioxa-23-azaundecacyclo[22.19.0.02,22.03,15.05,14.08,13.016,21.025,30.031,43.032,41.033,38]tritetraconta-1(24),2(22),3(15),5(14),6,8,10,12,16,18,20,25,27,29,31(43),32(41),33,35,37,39-icosaene-7,39-diamine (CID 156576474) is 7-N,7-N,39-N,39-N-tetrakis(9-methylcarbazol-3-yl)-4,42-dioxa-23-azaundecacyclo[22.19.0.02,22.03,15.05,14.08,13.016,21.025,30.031,43.032,41.033,38]tritetraconta-1(24),2(22),3(15),5(14),6,8,10,12,16,18,20,25,27,29,31(43),32(41),33,35,37,39-icosaene-7,39-diamine.

What is the SMILES notation for 7-N,7-N,39-N,39-N-tetrakis(9-methylcarbazol-3-yl)-4,42-dioxa-23-azaundecacyclo[22.19.0.02,22.03,15.05,14.08,13.016,21.025,30.031,43.032,41.033,38]tritetraconta-1(24),2(22),3(15),5(14),6,8,10,12,16,18,20,25,27,29,31(43),32(41),33,35,37,39-icosaene-7,39-diamine?

The canonical SMILES for 7-N,7-N,39-N,39-N-tetrakis(9-methylcarbazol-3-yl)-4,42-dioxa-23-azaundecacyclo[22.19.0.02,22.03,15.05,14.08,13.016,21.025,30.031,43.032,41.033,38]tritetraconta-1(24),2(22),3(15),5(14),6,8,10,12,16,18,20,25,27,29,31(43),32(41),33,35,37,39-icosaene-7,39-diamine is Cn1c2ccccc2c2cc(N(c3ccc4c(c3)c3ccccc3n4C)c3cc4oc5c(c6ccccc6c6[nH]c7c8ccccc8c8c(oc9cc(N(c%10ccc%11c(c%10)c%10ccccc%10n%11C)c%10ccc%11c(c%10)c%10ccccc%10n%11C)c%10ccccc%10c98)c7c65)c4c4ccccc34)ccc21.

What is the InChIKey of 7-N,7-N,39-N,39-N-tetrakis(9-methylcarbazol-3-yl)-4,42-dioxa-23-azaundecacyclo[22.19.0.02,22.03,15.05,14.08,13.016,21.025,30.031,43.032,41.033,38]tritetraconta-1(24),2(22),3(15),5(14),6,8,10,12,16,18,20,25,27,29,31(43),32(41),33,35,37,39-icosaene-7,39-diamine?

The InChIKey is HCKXXFZMBVRKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H59N7O2/c1-94-71-33-17-13-23-57(71)67-45-51(37-41-75(67)94)98(52-38-42-76-68(46-52)58-24-14-18-34-72(58)95(76)2)79-49-81-83(61-27-7-5-21-55(61)79)85-63-29-9-11-31-65(63)89-87(91(85)100-81)88-90(93-89)66-32-12-10-30-64(66)86-84-62-28-8-6-22-56(62)80(50-82(84)101-92(86)88)99(53-39-43-77-69(47-53)59-25-15-19-35-73(59)96(77)3)54-40-44-78-70(48-54)60-26-16-20-36-74(60)97(78)4/h5-50,93H,1-4H3.

What are the key properties of 7-N,7-N,39-N,39-N-tetrakis(9-methylcarbazol-3-yl)-4,42-dioxa-23-azaundecacyclo[22.19.0.02,22.03,15.05,14.08,13.016,21.025,30.031,43.032,41.033,38]tritetraconta-1(24),2(22),3(15),5(14),6,8,10,12,16,18,20,25,27,29,31(43),32(41),33,35,37,39-icosaene-7,39-diamine?

7-N,7-N,39-N,39-N-tetrakis(9-methylcarbazol-3-yl)-4,42-dioxa-23-azaundecacyclo[22.19.0.02,22.03,15.05,14.08,13.016,21.025,30.031,43.032,41.033,38]tritetraconta-1(24),2(22),3(15),5(14),6,8,10,12,16,18,20,25,27,29,31(43),32(41),33,35,37,39-icosaene-7,39-diamine has a molecular weight of 1294.53 g/mol, XLogP of 25.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N,7-N,39-N,39-N-tetrakis(9-methylcarbazol-3-yl)-4,42-dioxa-23-azaundecacyclo[22.19.0.02,22.03,15.05,14.08,13.016,21.025,30.031,43.032,41.033,38]tritetraconta-1(24),2(22),3(15),5(14),6,8,10,12,16,18,20,25,27,29,31(43),32(41),33,35,37,39-icosaene-7,39-diamine is sourced from PubChem (CID 156576474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).