N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzothiophen-4-yl-N,20-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-5-amine

About N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzothiophen-4-yl-N,20-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-5-amine

N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzothiophen-4-yl-N,20-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-5-amine (PubChem CID 170520089) has the molecular formula C70H62BN3OS and a molecular weight of 1004.16 g/mol. Its IUPAC name is N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzothiophen-4-yl-N,20-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-5-amine.

Molecular Properties

Compound Name	N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzothiophen-4-yl-N,20-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-5-amine
PubChem CID	170520089
Molecular Formula	C70H62BN3OS
Molecular Weight	1004.16 g/mol
Exact Mass	1003.47
IUPAC Name	N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzothiophen-4-yl-N,20-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-5-amine
SMILES	CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2cccc4c2sc2ccccc24)c2cc(C4CCCCC4)cc4c2B3c2c(oc3ccc(-c5ccccc5)cc23)N4c2ccc(C(C)(C)C)cc2)cc1
InChI	InChI=1S/C70H62BN3OS/c1-69(2,3)49-30-34-52(35-31-49)72(51-23-14-9-15-24-51)54-38-39-58-60(44-54)74(59-27-18-26-56-55-25-16-17-28-64(55)76-67(56)59)62-43-48(46-21-12-8-13-22-46)42-61-66(62)71(58)65-57-41-47(45-19-10-7-11-20-45)29-40-63(57)75-68(65)73(61)53-36-32-50(33-37-53)70(4,5)6/h7,9-11,14-20,23-44,46H,8,12-13,21-22H2,1-6H3
InChIKey	HXFYKQCWJRIGPG-UHFFFAOYSA-N
XLogP	18.66
TPSA	22.86 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.16
LogP ≤ 5	18.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzothiophen-4-yl-N,20-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-5-amine?

The IUPAC name of N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzothiophen-4-yl-N,20-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-5-amine (CID 170520089) is N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzothiophen-4-yl-N,20-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-5-amine.

What is the SMILES notation for N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzothiophen-4-yl-N,20-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-5-amine?

The canonical SMILES for N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzothiophen-4-yl-N,20-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-5-amine is CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2cccc4c2sc2ccccc24)c2cc(C4CCCCC4)cc4c2B3c2c(oc3ccc(-c5ccccc5)cc23)N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzothiophen-4-yl-N,20-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-5-amine?

The InChIKey is HXFYKQCWJRIGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H62BN3OS/c1-69(2,3)49-30-34-52(35-31-49)72(51-23-14-9-15-24-51)54-38-39-58-60(44-54)74(59-27-18-26-56-55-25-16-17-28-64(55)76-67(56)59)62-43-48(46-21-12-8-13-22-46)42-61-66(62)71(58)65-57-41-47(45-19-10-7-11-20-45)29-40-63(57)75-68(65)73(61)53-36-32-50(33-37-53)70(4,5)6/h7,9-11,14-20,23-44,46H,8,12-13,21-22H2,1-6H3.

What are the key properties of N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzothiophen-4-yl-N,20-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-5-amine?

N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzothiophen-4-yl-N,20-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-5-amine has a molecular weight of 1004.16 g/mol, XLogP of 18.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzothiophen-4-yl-N,20-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-5-amine is sourced from PubChem (CID 170520089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).