15-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-10-phenyl-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one

C45H29N3O — CID 156706608

IUPAC15-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-10-phenyl-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one
SMILESCC1(C)c2cc3c(cc2-c2ccc4ccccc4c21)c1ccccc1n3-c1ccc2nc(-c3ccccc3)n3c(=O)c4ccccc4c1c23
InChIInChI=1S/C45H29N3O/c1-45(2)35-25-39-34(24-33(35)31-21-20-26-12-6-7-15-28(26)41(31)45)29-16-10-11-19-37(29)47(39)38-23-22-36-42-40(38)30-17-8-9-18-32(30)44(49)48(42)43(46-36)27-13-4-3-5-14-27/h3-25H,1-2H3
InChIKeyMFJPZFXHKHVOJT-UHFFFAOYSA-N
MW627.75 g/mol
LogP10.66
Rot. Bonds2

About 15-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-10-phenyl-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one

15-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-10-phenyl-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 156706608) has the molecular formula C45H29N3O and a molecular weight of 627.75 g/mol. Its IUPAC name is 15-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-10-phenyl-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 Name15-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-10-phenyl-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one
PubChem CID156706608
Molecular FormulaC45H29N3O
Molecular Weight627.75 g/mol
Exact Mass627.23
IUPAC Name15-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-10-phenyl-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one
SMILESCC1(C)c2cc3c(cc2-c2ccc4ccccc4c21)c1ccccc1n3-c1ccc2nc(-c3ccccc3)n3c(=O)c4ccccc4c1c23
InChIInChI=1S/C45H29N3O/c1-45(2)35-25-39-34(24-33(35)31-21-20-26-12-6-7-15-28(26)41(31)45)29-16-10-11-19-37(29)47(39)38-23-22-36-42-40(38)30-17-8-9-18-32(30)44(49)48(42)43(46-36)27-13-4-3-5-14-27/h3-25H,1-2H3
InChIKeyMFJPZFXHKHVOJT-UHFFFAOYSA-N
XLogP10.66
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 15-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-10-phenyl-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one with MolForge

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Related Compounds

2-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 166003606
12,12-dimethyl-16-(19-phenyl-14,16,18,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-17-yl)-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 170542624
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
12,12-dimethyl-16-(1,3,5-triazin-2-yl)-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 122464208
17-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene
CID 163577524
2-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146271012
17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene
CID 163649117
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7,8-trimethylindeno[2,1-b]carbazole
CID 170201877
12,12-dimethyl-22-quinazolin-2-yl-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 122464313
5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-naphthalen-1-ylphenyl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 126592268
7,7-dimethyl-5-(8-methylnaphthalen-1-yl)indeno[2,1-b]carbazole
CID 155130310
2-(12,12-dimethyl-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)-1,3-benzothiazole
CID 122464537

Frequently Asked Questions

What is the IUPAC name of 15-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-10-phenyl-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 15-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-10-phenyl-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one (CID 156706608) is 15-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-10-phenyl-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 15-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-10-phenyl-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 15-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-10-phenyl-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one is CC1(C)c2cc3c(cc2-c2ccc4ccccc4c21)c1ccccc1n3-c1ccc2nc(-c3ccccc3)n3c(=O)c4ccccc4c1c23.
What is the InChIKey of 15-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-10-phenyl-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 MFJPZFXHKHVOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O/c1-45(2)35-25-39-34(24-33(35)31-21-20-26-12-6-7-15-28(26)41(31)45)29-16-10-11-19-37(29)47(39)38-23-22-36-42-40(38)30-17-8-9-18-32(30)44(49)48(42)43(46-36)27-13-4-3-5-14-27/h3-25H,1-2H3.
What are the key properties of 15-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-10-phenyl-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one?
15-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-10-phenyl-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 627.75 g/mol, XLogP of 10.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-10-phenyl-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 156706608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).