9,9-dimethyl-7-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-indeno[1,2-b]carbazole]-5'-ylfluorene-2-carbonitrile

C53H33N3 — CID 131973890

IUPAC9,9-dimethyl-7-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-indeno[1,2-b]carbazole]-5'-ylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-n3c4ccccc4c4cc5c(cc43)-c3ccccc3C53c4ccccc4-n4c5ccccc5c5cccc3c54)cc21
InChIInChI=1S/C53H33N3/c1-52(2)44-26-31(30-54)22-24-34(44)35-25-23-32(27-45(35)52)55-47-19-8-5-14-37(47)40-28-46-39(29-50(40)55)33-12-3-6-16-41(33)53(46)42-17-7-10-21-49(42)56-48-20-9-4-13-36(48)38-15-11-18-43(53)51(38)56/h3-29H,1-2H3
InChIKeySUJIMVJUZLNDPL-UHFFFAOYSA-N
MW711.87 g/mol
LogP12.74
Rot. Bonds1

About 9,9-dimethyl-7-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-indeno[1,2-b]carbazole]-5'-ylfluorene-2-carbonitrile

9,9-dimethyl-7-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-indeno[1,2-b]carbazole]-5'-ylfluorene-2-carbonitrile (PubChem CID 131973890) has the molecular formula C53H33N3 and a molecular weight of 711.87 g/mol. Its IUPAC name is 9,9-dimethyl-7-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-indeno[1,2-b]carbazole]-5'-ylfluorene-2-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-7-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-indeno[1,2-b]carbazole]-5'-ylfluorene-2-carbonitrile
PubChem CID131973890
Molecular FormulaC53H33N3
Molecular Weight711.87 g/mol
Exact Mass711.27
IUPAC Name9,9-dimethyl-7-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-indeno[1,2-b]carbazole]-5'-ylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-n3c4ccccc4c4cc5c(cc43)-c3ccccc3C53c4ccccc4-n4c5ccccc5c5cccc3c54)cc21
InChIInChI=1S/C53H33N3/c1-52(2)44-26-31(30-54)22-24-34(44)35-25-23-32(27-45(35)52)55-47-19-8-5-14-37(47)40-28-46-39(29-50(40)55)33-12-3-6-16-41(33)53(46)42-17-7-10-21-49(42)56-48-20-9-4-13-36(48)38-15-11-18-43(53)51(38)56/h3-29H,1-2H3
InChIKeySUJIMVJUZLNDPL-UHFFFAOYSA-N
XLogP12.74
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.87
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9,9-dimethyl-7-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-indeno[1,2-b]carbazole]-5'-ylfluorene-2-carbonitrile with MolForge

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Related Compounds

CID 134551753
CID 134551753
4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 129300013
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
spiro[1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9,11,13(24),14(23),15,17,19,21-undecaene-8,9'-fluorene]-2'-carbonitrile
CID 154596064
9-[3-(3,6-dicyano-9H-fluoren-9-yl)-5-(10-phenylspiro[acridine-9,11'-indeno[1,2-b]carbazole]-5'-yl)phenyl]-9H-fluorene-3,6-dicarbonitrile
CID 131982209
3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]benzonitrile
CID 146226406
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
21-methylspiro[1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene-8,9'-fluorene]-3'-carbonitrile
CID 154987835
4-[4-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 118449308
3-carbazol-9-yl-5-[3-cyano-5-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 168783318
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-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-10'-ylbenzonitrile
CID 134351636
2-[9-(9,9-dimethylfluoren-2-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 155357432

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-7-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-indeno[1,2-b]carbazole]-5'-ylfluorene-2-carbonitrile?
The IUPAC name of 9,9-dimethyl-7-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-indeno[1,2-b]carbazole]-5'-ylfluorene-2-carbonitrile (CID 131973890) is 9,9-dimethyl-7-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-indeno[1,2-b]carbazole]-5'-ylfluorene-2-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-7-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-indeno[1,2-b]carbazole]-5'-ylfluorene-2-carbonitrile?
The canonical SMILES for 9,9-dimethyl-7-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-indeno[1,2-b]carbazole]-5'-ylfluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-n3c4ccccc4c4cc5c(cc43)-c3ccccc3C53c4ccccc4-n4c5ccccc5c5cccc3c54)cc21.
What is the InChIKey of 9,9-dimethyl-7-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-indeno[1,2-b]carbazole]-5'-ylfluorene-2-carbonitrile?
The InChIKey is SUJIMVJUZLNDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3/c1-52(2)44-26-31(30-54)22-24-34(44)35-25-23-32(27-45(35)52)55-47-19-8-5-14-37(47)40-28-46-39(29-50(40)55)33-12-3-6-16-41(33)53(46)42-17-7-10-21-49(42)56-48-20-9-4-13-36(48)38-15-11-18-43(53)51(38)56/h3-29H,1-2H3.
What are the key properties of 9,9-dimethyl-7-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-indeno[1,2-b]carbazole]-5'-ylfluorene-2-carbonitrile?
9,9-dimethyl-7-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-indeno[1,2-b]carbazole]-5'-ylfluorene-2-carbonitrile has a molecular weight of 711.87 g/mol, XLogP of 12.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-7-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-indeno[1,2-b]carbazole]-5'-ylfluorene-2-carbonitrile is sourced from PubChem (CID 131973890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).