9-[17-(2-phenylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]carbazole

C42H26BNOS — CID 177103720

IUPAC9-[17-(2-phenylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]carbazole
SMILESc1ccc(-c2ccccc2-c2ccc3c(c2)SB2c4ccccc4Oc4cc(-n5c6ccccc6c6ccccc65)cc-3c42)cc1
InChIInChI=1S/C42H26BNOS/c1-2-12-27(13-3-1)30-14-4-5-15-31(30)28-22-23-34-35-25-29(44-37-19-9-6-16-32(37)33-17-7-10-20-38(33)44)26-40-42(35)43(46-41(34)24-28)36-18-8-11-21-39(36)45-40/h1-26H
InChIKeyQDNOPKFAMDMPPO-UHFFFAOYSA-N
MW603.56 g/mol
LogP10.10
Rot. Bonds3

About 9-[17-(2-phenylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]carbazole

9-[17-(2-phenylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]carbazole (PubChem CID 177103720) has the molecular formula C42H26BNOS and a molecular weight of 603.56 g/mol. Its IUPAC name is 9-[17-(2-phenylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]carbazole.

Molecular Properties

Compound Name9-[17-(2-phenylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]carbazole
PubChem CID177103720
Molecular FormulaC42H26BNOS
Molecular Weight603.56 g/mol
Exact Mass603.18
IUPAC Name9-[17-(2-phenylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]carbazole
SMILESc1ccc(-c2ccccc2-c2ccc3c(c2)SB2c4ccccc4Oc4cc(-n5c6ccccc6c6ccccc65)cc-3c42)cc1
InChIInChI=1S/C42H26BNOS/c1-2-12-27(13-3-1)30-14-4-5-15-31(30)28-22-23-34-35-25-29(44-37-19-9-6-16-32(37)33-17-7-10-20-38(33)44)26-40-42(35)43(46-41(34)24-28)36-18-8-11-21-39(36)45-40/h1-26H
InChIKeyQDNOPKFAMDMPPO-UHFFFAOYSA-N
XLogP10.10
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.56
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-[17-(2-phenylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]carbazole with MolForge

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Related Compounds

9-(11-carbazol-9-yl-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl)carbazole
CID 177104881
9-[3-(17-phenyl-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)phenyl]carbazole
CID 177105247
9-(5-carbazol-9-yl-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl)carbazole
CID 177104215
[3-[17-(2-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane
CID 177104569
[3-[11-(3-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]phenyl]-triphenylsilane
CID 177104941
[3-[16-(2-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane
CID 177103901
9-[2-[17-(2-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]carbazole
CID 177103802
11-carbazol-9-yl-20-phenyl-17-(3-phenylphenyl)-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene
CID 177105011
9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole
CID 123830554
[3-[11-(3-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]-triphenylsilane
CID 177103673
[3-[4-(2-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]-triphenylsilane
CID 177104659
9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-3-(10-phenylanthracen-9-yl)carbazole
CID 171783235

Frequently Asked Questions

What is the IUPAC name of 9-[17-(2-phenylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]carbazole?
The IUPAC name of 9-[17-(2-phenylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]carbazole (CID 177103720) is 9-[17-(2-phenylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]carbazole.
What is the SMILES notation for 9-[17-(2-phenylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]carbazole?
The canonical SMILES for 9-[17-(2-phenylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]carbazole is c1ccc(-c2ccccc2-c2ccc3c(c2)SB2c4ccccc4Oc4cc(-n5c6ccccc6c6ccccc65)cc-3c42)cc1.
What is the InChIKey of 9-[17-(2-phenylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]carbazole?
The InChIKey is QDNOPKFAMDMPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26BNOS/c1-2-12-27(13-3-1)30-14-4-5-15-31(30)28-22-23-34-35-25-29(44-37-19-9-6-16-32(37)33-17-7-10-20-38(33)44)26-40-42(35)43(46-41(34)24-28)36-18-8-11-21-39(36)45-40/h1-26H.
What are the key properties of 9-[17-(2-phenylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]carbazole?
9-[17-(2-phenylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]carbazole has a molecular weight of 603.56 g/mol, XLogP of 10.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[17-(2-phenylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]carbazole is sourced from PubChem (CID 177103720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).