10-dibenzothiophen-2-yl-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

C42H34BNS — CID 174008636

IUPAC10-dibenzothiophen-2-yl-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
SMILESCC(C)c1ccccc1N1c2cc(-c3ccc4sc5ccccc5c4c3)cc3c2B(c2ccccc2-3)c2cccc(C(C)C)c21
InChIInChI=1S/C42H34BNS/c1-25(2)29-12-6-9-18-37(29)44-38-24-28(27-20-21-40-33(22-27)32-14-7-10-19-39(32)45-40)23-34-31-13-5-8-16-35(31)43(41(34)38)36-17-11-15-30(26(3)4)42(36)44/h5-26H,1-4H3
InChIKeyGSWLNTABUDKTKF-UHFFFAOYSA-N
MW595.62 g/mol
LogP10.25
Rot. Bonds4

About 10-dibenzothiophen-2-yl-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

10-dibenzothiophen-2-yl-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (PubChem CID 174008636) has the molecular formula C42H34BNS and a molecular weight of 595.62 g/mol. Its IUPAC name is 10-dibenzothiophen-2-yl-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name10-dibenzothiophen-2-yl-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
PubChem CID174008636
Molecular FormulaC42H34BNS
Molecular Weight595.62 g/mol
Exact Mass595.25
IUPAC Name10-dibenzothiophen-2-yl-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
SMILESCC(C)c1ccccc1N1c2cc(-c3ccc4sc5ccccc5c4c3)cc3c2B(c2ccccc2-3)c2cccc(C(C)C)c21
InChIInChI=1S/C42H34BNS/c1-25(2)29-12-6-9-18-37(29)44-38-24-28(27-20-21-40-33(22-27)32-14-7-10-19-39(32)45-40)23-34-31-13-5-8-16-35(31)43(41(34)38)36-17-11-15-30(26(3)4)42(36)44/h5-26H,1-4H3
InChIKeyGSWLNTABUDKTKF-UHFFFAOYSA-N
XLogP10.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-dibenzothiophen-2-yl-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
The IUPAC name of 10-dibenzothiophen-2-yl-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (CID 174008636) is 10-dibenzothiophen-2-yl-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.
What is the SMILES notation for 10-dibenzothiophen-2-yl-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
The canonical SMILES for 10-dibenzothiophen-2-yl-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is CC(C)c1ccccc1N1c2cc(-c3ccc4sc5ccccc5c4c3)cc3c2B(c2ccccc2-3)c2cccc(C(C)C)c21.
What is the InChIKey of 10-dibenzothiophen-2-yl-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
The InChIKey is GSWLNTABUDKTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34BNS/c1-25(2)29-12-6-9-18-37(29)44-38-24-28(27-20-21-40-33(22-27)32-14-7-10-19-39(32)45-40)23-34-31-13-5-8-16-35(31)43(41(34)38)36-17-11-15-30(26(3)4)42(36)44/h5-26H,1-4H3.
What are the key properties of 10-dibenzothiophen-2-yl-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
10-dibenzothiophen-2-yl-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 595.62 g/mol, XLogP of 10.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-dibenzothiophen-2-yl-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 174008636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).