[2-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-(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-11-yl]phenyl]-triphenylsilane

About [2-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-(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-11-yl]phenyl]-triphenylsilane

[2-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-(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-11-yl]phenyl]-triphenylsilane (PubChem CID 177104529) has the molecular formula C54H36BNO2Si and a molecular weight of 786.89 g/mol. Its IUPAC name is [2-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-(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-11-yl]phenyl]-triphenylsilane.

Molecular Properties

Compound Name	[2-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-(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-11-yl]phenyl]-triphenylsilane
PubChem CID	177104529
Molecular Formula	C54H36BNO2Si
Molecular Weight	786.89 g/mol
Exact Mass	786.37
IUPAC Name	[2-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-(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-11-yl]phenyl]-triphenylsilane
SMILES	[2H]c1c([2H])c([2H])c2c(c1[2H])OB1c3c([2H])c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c3Oc3c([2H])c(-c4ccccc4[Si](c4ccccc4)(c4ccccc4)c4ccccc4)c([2H])c-2c31
InChI	InChI=1S/C54H36BNO2Si/c1-4-18-39(19-5-1)59(40-20-6-2-7-21-40,41-22-8-3-9-23-41)53-31-17-13-24-42(53)37-34-46-45-27-12-16-30-50(45)58-55-47-33-32-38(36-51(47)57-52(35-37)54(46)55)56-48-28-14-10-25-43(48)44-26-11-15-29-49(44)56/h1-36H/i10D,11D,12D,14D,15D,16D,25D,26D,27D,28D,29D,30D,32D,33D,34D,35D,36D
InChIKey	DTWRLKKEKCNWTC-FZERBBGDSA-N
XLogP	9.10
TPSA	23.39 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.89
LogP ≤ 5	9.10
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 [2-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-(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-11-yl]phenyl]-triphenylsilane?

The IUPAC name of [2-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-(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-11-yl]phenyl]-triphenylsilane (CID 177104529) is [2-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-(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-11-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [2-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-(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-11-yl]phenyl]-triphenylsilane?

The canonical SMILES for [2-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-(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-11-yl]phenyl]-triphenylsilane is [2H]c1c([2H])c([2H])c2c(c1[2H])OB1c3c([2H])c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c3Oc3c([2H])c(-c4ccccc4[Si](c4ccccc4)(c4ccccc4)c4ccccc4)c([2H])c-2c31.

What is the InChIKey of [2-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-(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-11-yl]phenyl]-triphenylsilane?

The InChIKey is DTWRLKKEKCNWTC-FZERBBGDSA-N. The full InChI is InChI=1S/C54H36BNO2Si/c1-4-18-39(19-5-1)59(40-20-6-2-7-21-40,41-22-8-3-9-23-41)53-31-17-13-24-42(53)37-34-46-45-27-12-16-30-50(45)58-55-47-33-32-38(36-51(47)57-52(35-37)54(46)55)56-48-28-14-10-25-43(48)44-26-11-15-29-49(44)56/h1-36H/i10D,11D,12D,14D,15D,16D,25D,26D,27D,28D,29D,30D,32D,33D,34D,35D,36D.

What are the key properties of [2-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-(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-11-yl]phenyl]-triphenylsilane?

[2-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-(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-11-yl]phenyl]-triphenylsilane has a molecular weight of 786.89 g/mol, XLogP of 9.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-(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-11-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 177104529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).