4-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-14-one

C60H55BN2OSi — CID 159711004

IUPAC4-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-14-one

SMILESCc1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1cc(C)ccc1N2c1ccc2c(c1)-n1c3ccccc3c(=O)c3cccc(c31)B2c1c(C(C)C)cc(C(C)C)cc1C(C)C

InChIInChI=1S/C60H55BN2OSi/c1-37(2)42-34-48(38(3)4)58(49(35-42)39(5)6)61-50-29-28-43(36-55(50)63-52-25-16-15-22-46(52)60(64)47-23-17-24-51(61)59(47)63)62-53-30-26-40(7)32-56(53)65(44-18-11-9-12-19-44,45-20-13-10-14-21-45)57-33-41(8)27-31-54(57)62/h9-39H,1-8H3

InChIKeyWAWIZOUGWDIWOR-UHFFFAOYSA-N

MW859.01 g/mol

LogP10.12

Rot. Bonds7

About 4-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-14-one

4-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-14-one (PubChem CID 159711004) has the molecular formula C60H55BN2OSi and a molecular weight of 859.01 g/mol. Its IUPAC name is 4-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-14-one.

Molecular Properties

Compound Name	4-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-14-one
PubChem CID	159711004
Molecular Formula	C60H55BN2OSi
Molecular Weight	859.01 g/mol
Exact Mass	858.42
IUPAC Name	4-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-14-one
SMILES	Cc1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1cc(C)ccc1N2c1ccc2c(c1)-n1c3ccccc3c(=O)c3cccc(c31)B2c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChI	InChI=1S/C60H55BN2OSi/c1-37(2)42-34-48(38(3)4)58(49(35-42)39(5)6)61-50-29-28-43(36-55(50)63-52-25-16-15-22-46(52)60(64)47-23-17-24-51(61)59(47)63)62-53-30-26-40(7)32-56(53)65(44-18-11-9-12-19-44,45-20-13-10-14-21-45)57-33-41(8)27-31-54(57)62/h9-39H,1-8H3
InChIKey	WAWIZOUGWDIWOR-UHFFFAOYSA-N
XLogP	10.12
TPSA	25.24 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.01
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-14-one?

The IUPAC name of 4-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-14-one (CID 159711004) is 4-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-14-one.

What is the SMILES notation for 4-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-14-one?

The canonical SMILES for 4-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-14-one is Cc1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1cc(C)ccc1N2c1ccc2c(c1)-n1c3ccccc3c(=O)c3cccc(c31)B2c1c(C(C)C)cc(C(C)C)cc1C(C)C.

What is the InChIKey of 4-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-14-one?

The InChIKey is WAWIZOUGWDIWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H55BN2OSi/c1-37(2)42-34-48(38(3)4)58(49(35-42)39(5)6)61-50-29-28-43(36-55(50)63-52-25-16-15-22-46(52)60(64)47-23-17-24-51(61)59(47)63)62-53-30-26-40(7)32-56(53)65(44-18-11-9-12-19-44,45-20-13-10-14-21-45)57-33-41(8)27-31-54(57)62/h9-39H,1-8H3.

What are the key properties of 4-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-14-one?

4-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-14-one has a molecular weight of 859.01 g/mol, XLogP of 10.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-14-one is sourced from PubChem (CID 159711004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).