4-[4-[10-[(1aR)-8-(5-hexacyclo[16.2.1.02,7.08,13.014,19.016,20]henicosa-2(7),3,5,8,10,12-hexaenyl)-1aH-cyclopropa[l]phenanthren-3-yl]anthracen-9-yl]phenyl]benzonitrile

C63H43N — CID 156577234

IUPAC4-[4-[10-[(1aR)-8-(5-hexacyclo[16.2.1.02,7.08,13.014,19.016,20]henicosa-2(7),3,5,8,10,12-hexaenyl)-1aH-cyclopropa[l]phenanthren-3-yl]anthracen-9-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)[C@@H]4C=C4c4cc(-c6ccc7c(c6)-c6ccccc6C6CC8CC9CC7C8C96)ccc4-5)c4ccccc34)cc2)cc1
InChIInChI=1S/C63H43N/c64-34-35-13-15-36(16-14-35)37-17-19-38(20-18-37)60-49-9-3-5-11-51(49)61(52-12-6-4-10-50(52)60)41-23-26-47-46-24-21-40(29-54(46)56-33-57(56)55(47)30-41)39-22-25-48-53(28-39)44-7-1-2-8-45(44)58-31-42-27-43-32-59(48)63(42)62(43)58/h1-26,28-30,33,42-43,57-59,62-63H,27,31-32H2/t42?,43?,57-,58?,59?,62?,63?/m0/s1
InChIKeyPUAFKFNIIBMYFD-BFPNLLSHSA-N
MW814.04 g/mol
LogP16.22
Rot. Bonds4

About 4-[4-[10-[(1aR)-8-(5-hexacyclo[16.2.1.02,7.08,13.014,19.016,20]henicosa-2(7),3,5,8,10,12-hexaenyl)-1aH-cyclopropa[l]phenanthren-3-yl]anthracen-9-yl]phenyl]benzonitrile

4-[4-[10-[(1aR)-8-(5-hexacyclo[16.2.1.02,7.08,13.014,19.016,20]henicosa-2(7),3,5,8,10,12-hexaenyl)-1aH-cyclopropa[l]phenanthren-3-yl]anthracen-9-yl]phenyl]benzonitrile (PubChem CID 156577234) has the molecular formula C63H43N and a molecular weight of 814.04 g/mol. Its IUPAC name is 4-[4-[10-[(1aR)-8-(5-hexacyclo[16.2.1.02,7.08,13.014,19.016,20]henicosa-2(7),3,5,8,10,12-hexaenyl)-1aH-cyclopropa[l]phenanthren-3-yl]anthracen-9-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[10-[(1aR)-8-(5-hexacyclo[16.2.1.02,7.08,13.014,19.016,20]henicosa-2(7),3,5,8,10,12-hexaenyl)-1aH-cyclopropa[l]phenanthren-3-yl]anthracen-9-yl]phenyl]benzonitrile
PubChem CID156577234
Molecular FormulaC63H43N
Molecular Weight814.04 g/mol
Exact Mass813.34
IUPAC Name4-[4-[10-[(1aR)-8-(5-hexacyclo[16.2.1.02,7.08,13.014,19.016,20]henicosa-2(7),3,5,8,10,12-hexaenyl)-1aH-cyclopropa[l]phenanthren-3-yl]anthracen-9-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)[C@@H]4C=C4c4cc(-c6ccc7c(c6)-c6ccccc6C6CC8CC9CC7C8C96)ccc4-5)c4ccccc34)cc2)cc1
InChIInChI=1S/C63H43N/c64-34-35-13-15-36(16-14-35)37-17-19-38(20-18-37)60-49-9-3-5-11-51(49)61(52-12-6-4-10-50(52)60)41-23-26-47-46-24-21-40(29-54(46)56-33-57(56)55(47)30-41)39-22-25-48-53(28-39)44-7-1-2-8-45(44)58-31-42-27-43-32-59(48)63(42)62(43)58/h1-26,28-30,33,42-43,57-59,62-63H,27,31-32H2/t42?,43?,57-,58?,59?,62?,63?/m0/s1
InChIKeyPUAFKFNIIBMYFD-BFPNLLSHSA-N
XLogP16.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.04
LogP ≤ 516.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[4-[10-[(1aR)-8-(5-hexacyclo[16.2.1.02,7.08,13.014,19.016,20]henicosa-2(7),3,5,8,10,12-hexaenyl)-1aH-cyclopropa[l]phenanthren-3-yl]anthracen-9-yl]phenyl]benzonitrile with MolForge

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Related Compounds

4-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]benzonitrile
CID 23579757
7-[10-(3,5-diphenylphenyl)anthracen-9-yl]-1a,9b-dihydro-1H-cyclopropa[l]phenanthrene
CID 142424780
7-[10-(2-phenylphenyl)anthracen-9-yl]-1a,9b-dihydro-1H-cyclopropa[l]phenanthrene
CID 142424590
7-(10-phenanthren-9-ylanthracen-9-yl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthrene
CID 142424653
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]benzonitrile
CID 155456746
4-[6-(4-cyanophenyl)-9,10-diphenylanthracen-2-yl]benzonitrile
CID 89036096
4-(6,9,10-triphenylanthracen-2-yl)benzonitrile
CID 89026925
4-(6-fluoranthen-3-ylnaphthalen-2-yl)benzonitrile;3-[3-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]fluoranthene;4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]benzonitrile
CID 160995339
7-[4-[10-(1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl)anthracen-9-yl]phenyl]naphthalene-1,2,3,4,5,6,8-heptol
CID 163725509
4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile
CID 169275226
4-[4-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile
CID 70847205
3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile
CID 89026938

Frequently Asked Questions

What is the IUPAC name of 4-[4-[10-[(1aR)-8-(5-hexacyclo[16.2.1.02,7.08,13.014,19.016,20]henicosa-2(7),3,5,8,10,12-hexaenyl)-1aH-cyclopropa[l]phenanthren-3-yl]anthracen-9-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[10-[(1aR)-8-(5-hexacyclo[16.2.1.02,7.08,13.014,19.016,20]henicosa-2(7),3,5,8,10,12-hexaenyl)-1aH-cyclopropa[l]phenanthren-3-yl]anthracen-9-yl]phenyl]benzonitrile (CID 156577234) is 4-[4-[10-[(1aR)-8-(5-hexacyclo[16.2.1.02,7.08,13.014,19.016,20]henicosa-2(7),3,5,8,10,12-hexaenyl)-1aH-cyclopropa[l]phenanthren-3-yl]anthracen-9-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[10-[(1aR)-8-(5-hexacyclo[16.2.1.02,7.08,13.014,19.016,20]henicosa-2(7),3,5,8,10,12-hexaenyl)-1aH-cyclopropa[l]phenanthren-3-yl]anthracen-9-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[10-[(1aR)-8-(5-hexacyclo[16.2.1.02,7.08,13.014,19.016,20]henicosa-2(7),3,5,8,10,12-hexaenyl)-1aH-cyclopropa[l]phenanthren-3-yl]anthracen-9-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)[C@@H]4C=C4c4cc(-c6ccc7c(c6)-c6ccccc6C6CC8CC9CC7C8C96)ccc4-5)c4ccccc34)cc2)cc1.
What is the InChIKey of 4-[4-[10-[(1aR)-8-(5-hexacyclo[16.2.1.02,7.08,13.014,19.016,20]henicosa-2(7),3,5,8,10,12-hexaenyl)-1aH-cyclopropa[l]phenanthren-3-yl]anthracen-9-yl]phenyl]benzonitrile?
The InChIKey is PUAFKFNIIBMYFD-BFPNLLSHSA-N. The full InChI is InChI=1S/C63H43N/c64-34-35-13-15-36(16-14-35)37-17-19-38(20-18-37)60-49-9-3-5-11-51(49)61(52-12-6-4-10-50(52)60)41-23-26-47-46-24-21-40(29-54(46)56-33-57(56)55(47)30-41)39-22-25-48-53(28-39)44-7-1-2-8-45(44)58-31-42-27-43-32-59(48)63(42)62(43)58/h1-26,28-30,33,42-43,57-59,62-63H,27,31-32H2/t42?,43?,57-,58?,59?,62?,63?/m0/s1.
What are the key properties of 4-[4-[10-[(1aR)-8-(5-hexacyclo[16.2.1.02,7.08,13.014,19.016,20]henicosa-2(7),3,5,8,10,12-hexaenyl)-1aH-cyclopropa[l]phenanthren-3-yl]anthracen-9-yl]phenyl]benzonitrile?
4-[4-[10-[(1aR)-8-(5-hexacyclo[16.2.1.02,7.08,13.014,19.016,20]henicosa-2(7),3,5,8,10,12-hexaenyl)-1aH-cyclopropa[l]phenanthren-3-yl]anthracen-9-yl]phenyl]benzonitrile has a molecular weight of 814.04 g/mol, XLogP of 16.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[10-[(1aR)-8-(5-hexacyclo[16.2.1.02,7.08,13.014,19.016,20]henicosa-2(7),3,5,8,10,12-hexaenyl)-1aH-cyclopropa[l]phenanthren-3-yl]anthracen-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 156577234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).