[3,4,6,10,12,15,16,17,18-nonadeuterio-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]-triphenylsilane

About [3,4,6,10,12,15,16,17,18-nonadeuterio-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]-triphenylsilane

[3,4,6,10,12,15,16,17,18-nonadeuterio-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]-triphenylsilane (PubChem CID 177103868) has the molecular formula C48H32BNO2Si and a molecular weight of 710.79 g/mol. Its IUPAC name is [3,4,6,10,12,15,16,17,18-nonadeuterio-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]-triphenylsilane.

Molecular Properties

Compound Name	[3,4,6,10,12,15,16,17,18-nonadeuterio-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]-triphenylsilane
PubChem CID	177103868
Molecular Formula	C48H32BNO2Si
Molecular Weight	710.79 g/mol
Exact Mass	710.34
IUPAC Name	[3,4,6,10,12,15,16,17,18-nonadeuterio-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]-triphenylsilane
SMILES	[2H]c1c([2H])c([2H])c2c(c1[2H])OB1c3c([2H])c([2H])c([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c([2H])c3Oc3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c-2c31
InChI	InChI=1S/C48H32BNO2Si/c1-4-16-34(17-5-1)53(35-18-6-2-7-19-35,36-20-8-3-9-21-36)37-28-29-42-46(32-37)51-47-31-33(30-41-40-24-12-15-27-45(40)52-49(42)48(41)47)50-43-25-13-10-22-38(43)39-23-11-14-26-44(39)50/h1-32H/i10D,11D,12D,13D,14D,15D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D
InChIKey	YHWVQIYHWOWDGP-UNOOAMFZSA-N
XLogP	7.43
TPSA	23.39 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.79
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [3,4,6,10,12,15,16,17,18-nonadeuterio-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]-triphenylsilane?

The IUPAC name of [3,4,6,10,12,15,16,17,18-nonadeuterio-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]-triphenylsilane (CID 177103868) is [3,4,6,10,12,15,16,17,18-nonadeuterio-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]-triphenylsilane.

What is the SMILES notation for [3,4,6,10,12,15,16,17,18-nonadeuterio-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]-triphenylsilane?

The canonical SMILES for [3,4,6,10,12,15,16,17,18-nonadeuterio-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]-triphenylsilane is [2H]c1c([2H])c([2H])c2c(c1[2H])OB1c3c([2H])c([2H])c([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c([2H])c3Oc3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c-2c31.

What is the InChIKey of [3,4,6,10,12,15,16,17,18-nonadeuterio-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]-triphenylsilane?

The InChIKey is YHWVQIYHWOWDGP-UNOOAMFZSA-N. The full InChI is InChI=1S/C48H32BNO2Si/c1-4-16-34(17-5-1)53(35-18-6-2-7-19-35,36-20-8-3-9-21-36)37-28-29-42-46(32-37)51-47-31-33(30-41-40-24-12-15-27-45(40)52-49(42)48(41)47)50-43-25-13-10-22-38(43)39-23-11-14-26-44(39)50/h1-32H/i10D,11D,12D,13D,14D,15D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D.

What are the key properties of [3,4,6,10,12,15,16,17,18-nonadeuterio-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]-triphenylsilane?

[3,4,6,10,12,15,16,17,18-nonadeuterio-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]-triphenylsilane has a molecular weight of 710.79 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,6,10,12,15,16,17,18-nonadeuterio-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-5-yl]-triphenylsilane is sourced from PubChem (CID 177103868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).