10-[(1Z)-buta-1,3-dienyl]-N-[(E)-2-(10-ethylideneindolo[1,2-a]indol-11-yl)ethenyl]-9-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-3-amine

C62H45N3 — CID 118190996

IUPAC10-[(1Z)-buta-1,3-dienyl]-N-[(E)-2-(10-ethylideneindolo[1,2-a]indol-11-yl)ethenyl]-9-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-3-amine
SMILESC=C/C=C\c1c(C)c2ccccc2c2cc(N(/C=C/c3c4ccccc4n4c3c(=CC)c3ccccc34)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)ccc12
InChIInChI=1S/C62H45N3/c1-4-6-20-48-41(3)49-21-10-11-22-50(49)56-40-46(34-35-51(48)56)63(38-37-55-53-24-13-17-28-60(53)65-59-27-16-12-23-52(59)47(5-2)62(55)65)44-32-29-42(30-33-44)43-31-36-61-57(39-43)54-25-14-15-26-58(54)64(61)45-18-8-7-9-19-45/h4-40H,1H2,2-3H3/b20-6-,38-37+,47-5?
InChIKeyBYTLOBHOQKTWJE-RTFDXPLCSA-N
MW832.06 g/mol
LogP16.15
Rot. Bonds8

About 10-[(1Z)-buta-1,3-dienyl]-N-[(E)-2-(10-ethylideneindolo[1,2-a]indol-11-yl)ethenyl]-9-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-3-amine

10-[(1Z)-buta-1,3-dienyl]-N-[(E)-2-(10-ethylideneindolo[1,2-a]indol-11-yl)ethenyl]-9-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-3-amine (PubChem CID 118190996) has the molecular formula C62H45N3 and a molecular weight of 832.06 g/mol. Its IUPAC name is 10-[(1Z)-buta-1,3-dienyl]-N-[(E)-2-(10-ethylideneindolo[1,2-a]indol-11-yl)ethenyl]-9-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-3-amine.

Molecular Properties

Compound Name10-[(1Z)-buta-1,3-dienyl]-N-[(E)-2-(10-ethylideneindolo[1,2-a]indol-11-yl)ethenyl]-9-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-3-amine
PubChem CID118190996
Molecular FormulaC62H45N3
Molecular Weight832.06 g/mol
Exact Mass831.36
IUPAC Name10-[(1Z)-buta-1,3-dienyl]-N-[(E)-2-(10-ethylideneindolo[1,2-a]indol-11-yl)ethenyl]-9-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-3-amine
SMILESC=C/C=C\c1c(C)c2ccccc2c2cc(N(/C=C/c3c4ccccc4n4c3c(=CC)c3ccccc34)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)ccc12
InChIInChI=1S/C62H45N3/c1-4-6-20-48-41(3)49-21-10-11-22-50(49)56-40-46(34-35-51(48)56)63(38-37-55-53-24-13-17-28-60(53)65-59-27-16-12-23-52(59)47(5-2)62(55)65)44-32-29-42(30-33-44)43-31-36-61-57(39-43)54-25-14-15-26-58(54)64(61)45-18-8-7-9-19-45/h4-40H,1H2,2-3H3/b20-6-,38-37+,47-5?
InChIKeyBYTLOBHOQKTWJE-RTFDXPLCSA-N
XLogP16.15
TPSA12.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.06
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 10-[(1Z)-buta-1,3-dienyl]-N-[(E)-2-(10-ethylideneindolo[1,2-a]indol-11-yl)ethenyl]-9-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[9-[21-[(1Z)-buta-1,3-dienyl]-22-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90352520
N-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine
CID 163611980
10-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118517626
9-phenyl-3-[4-(3-triphenylen-2-ylcarbazol-9-yl)phenyl]carbazole
CID 126682035
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-triphenylen-2-ylcarbazole
CID 134378390
N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)triphenylen-2-amine;N-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]triphenylen-2-amine
CID 158886945
3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole
CID 139481669
9-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-14-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 166761715
10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118186364
5-[8-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]dibenzothiophen-2-yl]-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 167032614
4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-N-[(3Z,7Z,11Z)-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]aniline
CID 118186932
9-methyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;(3Z)-penta-1,3-diene
CID 144919850

Frequently Asked Questions

What is the IUPAC name of 10-[(1Z)-buta-1,3-dienyl]-N-[(E)-2-(10-ethylideneindolo[1,2-a]indol-11-yl)ethenyl]-9-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-3-amine?
The IUPAC name of 10-[(1Z)-buta-1,3-dienyl]-N-[(E)-2-(10-ethylideneindolo[1,2-a]indol-11-yl)ethenyl]-9-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-3-amine (CID 118190996) is 10-[(1Z)-buta-1,3-dienyl]-N-[(E)-2-(10-ethylideneindolo[1,2-a]indol-11-yl)ethenyl]-9-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-3-amine.
What is the SMILES notation for 10-[(1Z)-buta-1,3-dienyl]-N-[(E)-2-(10-ethylideneindolo[1,2-a]indol-11-yl)ethenyl]-9-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-3-amine?
The canonical SMILES for 10-[(1Z)-buta-1,3-dienyl]-N-[(E)-2-(10-ethylideneindolo[1,2-a]indol-11-yl)ethenyl]-9-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-3-amine is C=C/C=C\c1c(C)c2ccccc2c2cc(N(/C=C/c3c4ccccc4n4c3c(=CC)c3ccccc34)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)ccc12.
What is the InChIKey of 10-[(1Z)-buta-1,3-dienyl]-N-[(E)-2-(10-ethylideneindolo[1,2-a]indol-11-yl)ethenyl]-9-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-3-amine?
The InChIKey is BYTLOBHOQKTWJE-RTFDXPLCSA-N. The full InChI is InChI=1S/C62H45N3/c1-4-6-20-48-41(3)49-21-10-11-22-50(49)56-40-46(34-35-51(48)56)63(38-37-55-53-24-13-17-28-60(53)65-59-27-16-12-23-52(59)47(5-2)62(55)65)44-32-29-42(30-33-44)43-31-36-61-57(39-43)54-25-14-15-26-58(54)64(61)45-18-8-7-9-19-45/h4-40H,1H2,2-3H3/b20-6-,38-37+,47-5?.
What are the key properties of 10-[(1Z)-buta-1,3-dienyl]-N-[(E)-2-(10-ethylideneindolo[1,2-a]indol-11-yl)ethenyl]-9-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-3-amine?
10-[(1Z)-buta-1,3-dienyl]-N-[(E)-2-(10-ethylideneindolo[1,2-a]indol-11-yl)ethenyl]-9-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-3-amine has a molecular weight of 832.06 g/mol, XLogP of 16.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1Z)-buta-1,3-dienyl]-N-[(E)-2-(10-ethylideneindolo[1,2-a]indol-11-yl)ethenyl]-9-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-3-amine is sourced from PubChem (CID 118190996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).