13-(3-bromophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-(3-diphenylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

C66H42BrN2OP — CID 157469404

IUPAC13-(3-bromophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-(3-diphenylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESBrc1cccc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)c1.O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)c1
InChIInChI=1S/C39H26NOP.C27H16BrN/c41-42(30-15-3-1-4-16-30,31-17-5-2-6-18-31)32-19-11-14-29(26-32)37-35-24-22-27-12-7-9-20-33(27)38(35)40-39-34-21-10-8-13-28(34)23-25-36(37)39;28-20-9-5-8-19(16-20)25-23-14-12-17-6-1-3-10-21(17)26(23)29-27-22-11-4-2-7-18(22)13-15-24(25)27/h1-26H;1-16H
InChIKeyBUVSTVIYWNQJJS-UHFFFAOYSA-N
MW989.95 g/mol
LogP17.12
Rot. Bonds5

About 13-(3-bromophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-(3-diphenylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

13-(3-bromophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-(3-diphenylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (PubChem CID 157469404) has the molecular formula C66H42BrN2OP and a molecular weight of 989.95 g/mol. Its IUPAC name is 13-(3-bromophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-(3-diphenylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name13-(3-bromophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-(3-diphenylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
PubChem CID157469404
Molecular FormulaC66H42BrN2OP
Molecular Weight989.95 g/mol
Exact Mass988.22
IUPAC Name13-(3-bromophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-(3-diphenylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESBrc1cccc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)c1.O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)c1
InChIInChI=1S/C39H26NOP.C27H16BrN/c41-42(30-15-3-1-4-16-30,31-17-5-2-6-18-31)32-19-11-14-29(26-32)37-35-24-22-27-12-7-9-20-33(27)38(35)40-39-34-21-10-8-13-28(34)23-25-36(37)39;28-20-9-5-8-19(16-20)25-23-14-12-17-6-1-3-10-21(17)26(23)29-27-22-11-4-2-7-18(22)13-15-24(25)27/h1-26H;1-16H
InChIKeyBUVSTVIYWNQJJS-UHFFFAOYSA-N
XLogP17.12
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.95
LogP ≤ 517.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-(3-bromophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-(3-diphenylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-Diphenylphosphoryl-2-naphthalen-2-yl-4-phenylquinoline
CID 155556923
6,15-Dimethyltribenzo-(c,f,j)naphtho(1,2,3,4-lmn)(2,7)phenanthroline
CID 192549
11-(2-Bromophenyl)-6-phenylbenzo[b]acridine
CID 12965588
2-(3-Quinolin-2-ylpyren-1-yl)quinoline
CID 15501542
7-Phenyldibenz[c,h]acridine
CID 86691482
1,8-Diacridylnaphthalene
CID 87209881
13-Methyl-15-(4-methylphenyl)-12,26-diazahexacyclo[12.12.0.02,11.05,10.016,25.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
CID 76314810
13-Methyl-15-naphthalen-1-yl-12,26-diazahexacyclo[12.12.0.02,11.05,10.016,25.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
CID 76329271
13-(3-Diphenylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 89601875
13-[4-(2-Azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-2,3,5,6-tetrafluorophenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 89610136
13-[2,3,5,6-Tetrafluoro-4-(10-methyl-11-prop-1-enylbenzo[c]acridin-7-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 123799271
[3-[7-(Fluoromethyl)-19-methyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-13-yl]phenyl]-methylidene-diphenyl-lambda5-phosphane
CID 134270823

Frequently Asked Questions

What is the IUPAC name of 13-(3-bromophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-(3-diphenylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The IUPAC name of 13-(3-bromophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-(3-diphenylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (CID 157469404) is 13-(3-bromophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-(3-diphenylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.
What is the SMILES notation for 13-(3-bromophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-(3-diphenylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The canonical SMILES for 13-(3-bromophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-(3-diphenylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is Brc1cccc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)c1.O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)c1.
What is the InChIKey of 13-(3-bromophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-(3-diphenylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The InChIKey is BUVSTVIYWNQJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26NOP.C27H16BrN/c41-42(30-15-3-1-4-16-30,31-17-5-2-6-18-31)32-19-11-14-29(26-32)37-35-24-22-27-12-7-9-20-33(27)38(35)40-39-34-21-10-8-13-28(34)23-25-36(37)39;28-20-9-5-8-19(16-20)25-23-14-12-17-6-1-3-10-21(17)26(23)29-27-22-11-4-2-7-18(22)13-15-24(25)27/h1-26H;1-16H.
What are the key properties of 13-(3-bromophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-(3-diphenylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
13-(3-bromophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-(3-diphenylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene has a molecular weight of 989.95 g/mol, XLogP of 17.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-bromophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-(3-diphenylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is sourced from PubChem (CID 157469404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).