10-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one

C45H28N4O — CID 156706452

IUPAC10-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one
SMILESCc1nc2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c3c4ccccc4c(=O)n1c23
InChIInChI=1S/C45H28N4O/c1-27-46-37-21-24-42(43-33-15-5-6-16-34(33)45(50)47(27)44(37)43)49-39-18-10-8-14-32(39)36-26-29(20-23-41(36)49)28-19-22-40-35(25-28)31-13-7-9-17-38(31)48(40)30-11-3-2-4-12-30/h2-26H,1H3
InChIKeyYKRFJMNREFETNM-UHFFFAOYSA-N
MW640.75 g/mol
LogP10.61
Rot. Bonds3

About 10-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one

10-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one (PubChem CID 156706452) has the molecular formula C45H28N4O and a molecular weight of 640.75 g/mol. Its IUPAC name is 10-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one.

Molecular Properties

Compound Name10-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one
PubChem CID156706452
Molecular FormulaC45H28N4O
Molecular Weight640.75 g/mol
Exact Mass640.23
IUPAC Name10-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one
SMILESCc1nc2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c3c4ccccc4c(=O)n1c23
InChIInChI=1S/C45H28N4O/c1-27-46-37-21-24-42(43-33-15-5-6-16-34(33)45(50)47(27)44(37)43)49-39-18-10-8-14-32(39)36-26-29(20-23-41(36)49)28-19-22-40-35(25-28)31-13-7-9-17-38(31)48(40)30-11-3-2-4-12-30/h2-26H,1H3
InChIKeyYKRFJMNREFETNM-UHFFFAOYSA-N
XLogP10.61
TPSA44.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one?
The IUPAC name of 10-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one (CID 156706452) is 10-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one.
What is the SMILES notation for 10-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one?
The canonical SMILES for 10-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one is Cc1nc2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c3c4ccccc4c(=O)n1c23.
What is the InChIKey of 10-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one?
The InChIKey is YKRFJMNREFETNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4O/c1-27-46-37-21-24-42(43-33-15-5-6-16-34(33)45(50)47(27)44(37)43)49-39-18-10-8-14-32(39)36-26-29(20-23-41(36)49)28-19-22-40-35(25-28)31-13-7-9-17-38(31)48(40)30-11-3-2-4-12-30/h2-26H,1H3.
What are the key properties of 10-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one?
10-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one has a molecular weight of 640.75 g/mol, XLogP of 10.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one is sourced from PubChem (CID 156706452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).