2',7'-bis[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

C67H41N3 — CID 58510568

IUPAC2',7'-bis[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
SMILES[2H]c1c([2H])c([2H])c(-n2c3ccccc3c3cc(-c4ccc5c(c4)C4(c6cc(-c7ccc8c(c7)c7ccccc7n8-c7c([2H])c([2H])c([2H])c([2H])c7[2H])ccc6-5)c5ccccc5-n5c6ccccc6c6cccc4c65)ccc32)c([2H])c1[2H]
InChIInChI=1S/C67H41N3/c1-3-16-46(17-4-1)68-60-26-11-8-21-51(60)54-38-42(32-36-63(54)68)44-30-34-48-49-35-31-45(43-33-37-64-55(39-43)52-22-9-12-27-61(52)69(64)47-18-5-2-6-19-47)41-59(49)67(58(48)40-44)56-24-10-14-29-65(56)70-62-28-13-7-20-50(62)53-23-15-25-57(67)66(53)70/h1-41H/i1D,2D,3D,4D,5D,6D,16D,17D,18D,19D
InChIKeyASBCPHSXHGDFGQ-PSNUTNEVSA-N
MW898.15 g/mol
LogP16.99
Rot. Bonds4

About 2',7'-bis[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

2',7'-bis[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (PubChem CID 58510568) has the molecular formula C67H41N3 and a molecular weight of 898.15 g/mol. Its IUPAC name is 2',7'-bis[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].

Molecular Properties

Compound Name2',7'-bis[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
PubChem CID58510568
Molecular FormulaC67H41N3
Molecular Weight898.15 g/mol
Exact Mass897.39
IUPAC Name2',7'-bis[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
SMILES[2H]c1c([2H])c([2H])c(-n2c3ccccc3c3cc(-c4ccc5c(c4)C4(c6cc(-c7ccc8c(c7)c7ccccc7n8-c7c([2H])c([2H])c([2H])c([2H])c7[2H])ccc6-5)c5ccccc5-n5c6ccccc6c6cccc4c65)ccc32)c([2H])c1[2H]
InChIInChI=1S/C67H41N3/c1-3-16-46(17-4-1)68-60-26-11-8-21-51(60)54-38-42(32-36-63(54)68)44-30-34-48-49-35-31-45(43-33-37-64-55(39-43)52-22-9-12-27-61(52)69(64)47-18-5-2-6-19-47)41-59(49)67(58(48)40-44)56-24-10-14-29-65(56)70-62-28-13-7-20-50(62)53-23-15-25-57(67)66(53)70/h1-41H/i1D,2D,3D,4D,5D,6D,16D,17D,18D,19D
InChIKeyASBCPHSXHGDFGQ-PSNUTNEVSA-N
XLogP16.99
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.15
LogP ≤ 516.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2',7'-bis[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] with MolForge

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Related Compounds

N-[4-(9-phenylcarbazol-3-yl)phenyl]-2-(4-phenylphenyl)-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)aniline
CID 135166932
2'-(4-carbazol-9-ylphenyl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]
CID 135140042
16-deuterio-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 153303772
5',5'-dimethyl-2'-(9-naphthalen-2-ylcarbazol-3-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzosiline]
CID 140878560
ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 158101812
9-phenyl-3-[4-[7'-[4-(9-phenylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59236537
5',5'-dimethyl-2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzosiline]
CID 140878577
5-(2,6-diphenyl-4-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 90307244
2'-[4-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 139521391
N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 135168601
3',6'-di(carbazol-9-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 167177349
9-naphthalen-1-yl-3-[4-[7'-[7'-[4-(9-naphthalen-1-ylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59236395

Frequently Asked Questions

What is the IUPAC name of 2',7'-bis[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?
The IUPAC name of 2',7'-bis[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (CID 58510568) is 2',7'-bis[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].
What is the SMILES notation for 2',7'-bis[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?
The canonical SMILES for 2',7'-bis[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is [2H]c1c([2H])c([2H])c(-n2c3ccccc3c3cc(-c4ccc5c(c4)C4(c6cc(-c7ccc8c(c7)c7ccccc7n8-c7c([2H])c([2H])c([2H])c([2H])c7[2H])ccc6-5)c5ccccc5-n5c6ccccc6c6cccc4c65)ccc32)c([2H])c1[2H].
What is the InChIKey of 2',7'-bis[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?
The InChIKey is ASBCPHSXHGDFGQ-PSNUTNEVSA-N. The full InChI is InChI=1S/C67H41N3/c1-3-16-46(17-4-1)68-60-26-11-8-21-51(60)54-38-42(32-36-63(54)68)44-30-34-48-49-35-31-45(43-33-37-64-55(39-43)52-22-9-12-27-61(52)69(64)47-18-5-2-6-19-47)41-59(49)67(58(48)40-44)56-24-10-14-29-65(56)70-62-28-13-7-20-50(62)53-23-15-25-57(67)66(53)70/h1-41H/i1D,2D,3D,4D,5D,6D,16D,17D,18D,19D.
What are the key properties of 2',7'-bis[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?
2',7'-bis[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] has a molecular weight of 898.15 g/mol, XLogP of 16.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-bis[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is sourced from PubChem (CID 58510568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).