18-bromo-21-[2-(N-phenylanilino)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-ol

C39H26BrNO — CID 172813495

IUPAC18-bromo-21-[2-(N-phenylanilino)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-ol
SMILESOC1(c2ccccc2N(c2ccccc2)c2ccccc2)c2cc(Br)ccc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C39H26BrNO/c40-26-23-24-33-35(25-26)39(42,38-32-20-10-8-18-30(32)29-17-7-9-19-31(29)37(33)38)34-21-11-12-22-36(34)41(27-13-3-1-4-14-27)28-15-5-2-6-16-28/h1-25,42H
InChIKeySMSIKSOHWXHGEK-UHFFFAOYSA-N
MW604.55 g/mol
LogP10.49
Rot. Bonds4

About 18-bromo-21-[2-(N-phenylanilino)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-ol

18-bromo-21-[2-(N-phenylanilino)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-ol (PubChem CID 172813495) has the molecular formula C39H26BrNO and a molecular weight of 604.55 g/mol. Its IUPAC name is 18-bromo-21-[2-(N-phenylanilino)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-ol.

Molecular Properties

Compound Name18-bromo-21-[2-(N-phenylanilino)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-ol
PubChem CID172813495
Molecular FormulaC39H26BrNO
Molecular Weight604.55 g/mol
Exact Mass603.12
IUPAC Name18-bromo-21-[2-(N-phenylanilino)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-ol
SMILESOC1(c2ccccc2N(c2ccccc2)c2ccccc2)c2cc(Br)ccc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C39H26BrNO/c40-26-23-24-33-35(25-26)39(42,38-32-20-10-8-18-30(32)29-17-7-9-19-31(29)37(33)38)34-21-11-12-22-36(34)41(27-13-3-1-4-14-27)28-15-5-2-6-16-28/h1-25,42H
InChIKeySMSIKSOHWXHGEK-UHFFFAOYSA-N
XLogP10.49
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.55
LogP ≤ 510.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 18-bromo-21-[2-(N-phenylanilino)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-ol with MolForge

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Related Compounds

5,18-dibromo-21-(2-phenoxyphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-21-ol
CID 121336215
2'-bromo-N,N-diphenylspiro[benzo[c]fluorene-7,9'-fluorene]-6-amine
CID 168775411
7'-bromo-N,N-diphenylspiro[adamantane-2,9'-fluorene]-4'-amine
CID 168734167
5,9-dibromo-7-(2-phenylphenyl)benzo[c]fluoren-7-ol
CID 159840837
21,21-dimethyl-N,N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine
CID 155298572
5-N,18-N-bis(2-methylphenyl)-5-N,18-N-diphenyl-21,21-bis(trimethylsilyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 140738133
1-N,5-N-bis(6-bromonaphthalen-2-yl)-1-N,5-N-diphenylnaphthalene-1,5-diamine
CID 59575239
11-bromo-14-(2-phenanthren-9-ylphenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-ol
CID 130463599
24-bromo-9,9,18,18,27,27-hexaethyl-6-N,6-N,15-N,15-N-tetraphenylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15-diamine
CID 23650746
5-N,18-N-diphenyl-5-N,18-N-bis(2-phenylphenyl)-21,21-bis(trimethylsilyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 140738043
7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine
CID 162712377
5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 88594439

Frequently Asked Questions

What is the IUPAC name of 18-bromo-21-[2-(N-phenylanilino)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-ol?
The IUPAC name of 18-bromo-21-[2-(N-phenylanilino)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-ol (CID 172813495) is 18-bromo-21-[2-(N-phenylanilino)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-ol.
What is the SMILES notation for 18-bromo-21-[2-(N-phenylanilino)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-ol?
The canonical SMILES for 18-bromo-21-[2-(N-phenylanilino)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-ol is OC1(c2ccccc2N(c2ccccc2)c2ccccc2)c2cc(Br)ccc2-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 18-bromo-21-[2-(N-phenylanilino)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-ol?
The InChIKey is SMSIKSOHWXHGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26BrNO/c40-26-23-24-33-35(25-26)39(42,38-32-20-10-8-18-30(32)29-17-7-9-19-31(29)37(33)38)34-21-11-12-22-36(34)41(27-13-3-1-4-14-27)28-15-5-2-6-16-28/h1-25,42H.
What are the key properties of 18-bromo-21-[2-(N-phenylanilino)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-ol?
18-bromo-21-[2-(N-phenylanilino)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-ol has a molecular weight of 604.55 g/mol, XLogP of 10.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-bromo-21-[2-(N-phenylanilino)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-ol is sourced from PubChem (CID 172813495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).