3,5-dimethyl-4-(5-phenylpyrido[3,2-b]indol-7-yl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene

About 3,5-dimethyl-4-(5-phenylpyrido[3,2-b]indol-7-yl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene

3,5-dimethyl-4-(5-phenylpyrido[3,2-b]indol-7-yl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene (PubChem CID 157217359) has the molecular formula C46H30N6O+2 and a molecular weight of 682.79 g/mol. Its IUPAC name is 3,5-dimethyl-4-(5-phenylpyrido[3,2-b]indol-7-yl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene.

Molecular Properties

Compound Name	3,5-dimethyl-4-(5-phenylpyrido[3,2-b]indol-7-yl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
PubChem CID	157217359
Molecular Formula	C46H30N6O+2
Molecular Weight	682.79 g/mol
Exact Mass	682.25
IUPAC Name	3,5-dimethyl-4-(5-phenylpyrido[3,2-b]indol-7-yl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
SMILES	Cc1c(-c2ccc3c4ncccc4n(-c4ccccc4)c3c2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3
InChI	InChI=1S/C46H30N6O/c1-27-41(29-20-21-33-37(26-29)49(30-12-4-3-5-13-30)36-17-11-24-47-44(33)36)28(2)52-46-42-35(51(27)52)16-10-18-38(42)53-39-23-22-32-31-14-6-7-15-34(31)50(45(32)43(39)46)40-19-8-9-25-48(40)46/h3-26H,1-2H3/q+2
InChIKey	IKDGNSRLMYBIRL-UHFFFAOYSA-N
XLogP	8.96
TPSA	44.67 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.79
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(5-phenylpyrido[3,2-b]indol-7-yl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene?

The IUPAC name of 3,5-dimethyl-4-(5-phenylpyrido[3,2-b]indol-7-yl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene (CID 157217359) is 3,5-dimethyl-4-(5-phenylpyrido[3,2-b]indol-7-yl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene.

What is the SMILES notation for 3,5-dimethyl-4-(5-phenylpyrido[3,2-b]indol-7-yl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene?

The canonical SMILES for 3,5-dimethyl-4-(5-phenylpyrido[3,2-b]indol-7-yl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene is Cc1c(-c2ccc3c4ncccc4n(-c4ccccc4)c3c2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3.

What is the InChIKey of 3,5-dimethyl-4-(5-phenylpyrido[3,2-b]indol-7-yl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene?

The InChIKey is IKDGNSRLMYBIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N6O/c1-27-41(29-20-21-33-37(26-29)49(30-12-4-3-5-13-30)36-17-11-24-47-44(33)36)28(2)52-46-42-35(51(27)52)16-10-18-38(42)53-39-23-22-32-31-14-6-7-15-34(31)50(45(32)43(39)46)40-19-8-9-25-48(40)46/h3-26H,1-2H3/q+2.

What are the key properties of 3,5-dimethyl-4-(5-phenylpyrido[3,2-b]indol-7-yl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene?

3,5-dimethyl-4-(5-phenylpyrido[3,2-b]indol-7-yl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene has a molecular weight of 682.79 g/mol, XLogP of 8.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-(5-phenylpyrido[3,2-b]indol-7-yl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene is sourced from PubChem (CID 157217359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).