16-(4-bromophenyl)-5,10,18-triphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene

C39H25BBrN3 — CID 132581748

IUPAC16-(4-bromophenyl)-5,10,18-triphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene
SMILESBrc1ccc(B2n3c4ccc3/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=c3/ccc(n32)=C4c2ccccc2)cc1
InChIInChI=1S/C39H25BBrN3/c41-30-18-16-29(17-19-30)40-43-33-22-24-35(43)39(28-14-8-3-9-15-28)36-25-23-34(44(36)40)38(27-12-6-2-7-13-27)32-21-20-31(42-32)37(33)26-10-4-1-5-11-26/h1-25H/b37-31-,37-33-,38-32-,38-34-
InChIKeyMNBALQHWPSLMQO-MQECTDSJSA-N
MW626.37 g/mol
LogP6.39
Rot. Bonds4

About 16-(4-bromophenyl)-5,10,18-triphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene

16-(4-bromophenyl)-5,10,18-triphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene (PubChem CID 132581748) has the molecular formula C39H25BBrN3 and a molecular weight of 626.37 g/mol. Its IUPAC name is 16-(4-bromophenyl)-5,10,18-triphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene.

Molecular Properties

Compound Name16-(4-bromophenyl)-5,10,18-triphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene
PubChem CID132581748
Molecular FormulaC39H25BBrN3
Molecular Weight626.37 g/mol
Exact Mass625.13
IUPAC Name16-(4-bromophenyl)-5,10,18-triphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene
SMILESBrc1ccc(B2n3c4ccc3/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=c3/ccc(n32)=C4c2ccccc2)cc1
InChIInChI=1S/C39H25BBrN3/c41-30-18-16-29(17-19-30)40-43-33-22-24-35(43)39(28-14-8-3-9-15-28)36-25-23-34(44(36)40)38(27-12-6-2-7-13-27)32-21-20-31(42-32)37(33)26-10-4-1-5-11-26/h1-25H/b37-31-,37-33-,38-32-,38-34-
InChIKeyMNBALQHWPSLMQO-MQECTDSJSA-N
XLogP6.39
TPSA22.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.37
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 16-(4-bromophenyl)-5,10,18-triphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene 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

5,10,16,18-tetraphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene
CID 102229139
CID 159188888
CID 159188888
5,10,15,21,22,24-hexakis-phenyl-20,23,25,26-tetrazahexacyclo[17.4.1.16,9.111,14.04,23.016,20]hexacosa-1(24),2,4,6(26),7,9,11(25),12,14,16,18-undecaene
CID 132502296
22-chloro-2,7,12,17-tetraphenyl-21,23,24,25-tetraza-22-indahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
CID 16690520
22-chloro-2,7,12,17-tetraphenyl-21,23,24,25-tetraza-22-gallahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
CID 16690519
trimethyl-[(11,16,23-triphenyl-1-trimethylsilyloxy-2,21,22,24-tetraza-1λ5-phosphaheptacyclo[10.9.1.13,20.17,10.02,6.015,22.017,21]tetracosa-3(23),4,6,8,10(24),11,13,15,17,19-decaen-1-yl)oxy]silane
CID 132567248
4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline
CID 174830823
3-[15-(3-hydroxyphenyl)-10,20-diphenylporphyrin-5-yl]phenol
CID 69033109
[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine
CID 68871391
3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline
CID 175303867
4,9,14,19-tetraphenyl-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1,3(22),4,6,8,10(23),11,13,15,17,19-undecaene
CID 135475814
3,4-bis(4-bromophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 3106868

Frequently Asked Questions

What is the IUPAC name of 16-(4-bromophenyl)-5,10,18-triphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene?
The IUPAC name of 16-(4-bromophenyl)-5,10,18-triphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene (CID 132581748) is 16-(4-bromophenyl)-5,10,18-triphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene.
What is the SMILES notation for 16-(4-bromophenyl)-5,10,18-triphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene?
The canonical SMILES for 16-(4-bromophenyl)-5,10,18-triphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene is Brc1ccc(B2n3c4ccc3/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=c3/ccc(n32)=C4c2ccccc2)cc1.
What is the InChIKey of 16-(4-bromophenyl)-5,10,18-triphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene?
The InChIKey is MNBALQHWPSLMQO-MQECTDSJSA-N. The full InChI is InChI=1S/C39H25BBrN3/c41-30-18-16-29(17-19-30)40-43-33-22-24-35(43)39(28-14-8-3-9-15-28)36-25-23-34(44(36)40)38(27-12-6-2-7-13-27)32-21-20-31(42-32)37(33)26-10-4-1-5-11-26/h1-25H/b37-31-,37-33-,38-32-,38-34-.
What are the key properties of 16-(4-bromophenyl)-5,10,18-triphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene?
16-(4-bromophenyl)-5,10,18-triphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene has a molecular weight of 626.37 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-bromophenyl)-5,10,18-triphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene is sourced from PubChem (CID 132581748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).