15-[3-ethenyl-2-(3-methyl-1-phenylindol-2-yl)indol-1-yl]-8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C45H31N5 — CID 126695269

IUPAC15-[3-ethenyl-2-(3-methyl-1-phenylindol-2-yl)indol-1-yl]-8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESC=Cc1c(-c2c(C)c3ccccc3n2-c2ccccc2)n(-c2nc3c4c(cccc4n2)N(c2ccccc2)c2ccccc2-3)c2ccccc12
InChIInChI=1S/C45H31N5/c1-3-32-34-22-11-14-26-38(34)50(44(32)43-29(2)33-21-10-13-25-37(33)49(43)31-19-8-5-9-20-31)45-46-36-24-16-28-40-41(36)42(47-45)35-23-12-15-27-39(35)48(40)30-17-6-4-7-18-30/h3-28H,1H2,2H3
InChIKeyCUWFLZLMOOWPAU-UHFFFAOYSA-N
MW641.78 g/mol
LogP11.59
Rot. Bonds5

About 15-[3-ethenyl-2-(3-methyl-1-phenylindol-2-yl)indol-1-yl]-8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

15-[3-ethenyl-2-(3-methyl-1-phenylindol-2-yl)indol-1-yl]-8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 126695269) has the molecular formula C45H31N5 and a molecular weight of 641.78 g/mol. Its IUPAC name is 15-[3-ethenyl-2-(3-methyl-1-phenylindol-2-yl)indol-1-yl]-8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

Compound Name15-[3-ethenyl-2-(3-methyl-1-phenylindol-2-yl)indol-1-yl]-8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
PubChem CID126695269
Molecular FormulaC45H31N5
Molecular Weight641.78 g/mol
Exact Mass641.26
IUPAC Name15-[3-ethenyl-2-(3-methyl-1-phenylindol-2-yl)indol-1-yl]-8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESC=Cc1c(-c2c(C)c3ccccc3n2-c2ccccc2)n(-c2nc3c4c(cccc4n2)N(c2ccccc2)c2ccccc2-3)c2ccccc12
InChIInChI=1S/C45H31N5/c1-3-32-34-22-11-14-26-38(34)50(44(32)43-29(2)33-21-10-13-25-37(33)49(43)31-19-8-5-9-20-31)45-46-36-24-16-28-40-41(36)42(47-45)35-23-12-15-27-39(35)48(40)30-17-6-4-7-18-30/h3-28H,1H2,2H3
InChIKeyCUWFLZLMOOWPAU-UHFFFAOYSA-N
XLogP11.59
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.78
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indole_3yl_alk_B(1)', 'substructure': 'N/A'}

Analyze 15-[3-ethenyl-2-(3-methyl-1-phenylindol-2-yl)indol-1-yl]-8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene with MolForge

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Related Compounds

15-benzo[a]carbazol-11-yl-8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297165
3-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
CID 129297158
3-naphthalen-2-yl-24-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 149094505
8-[4-(9-phenylcarbazol-4-yl)quinazolin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 146214108
7,7-dimethyl-2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzo[e]perimidine
CID 147523957
8-[4-[4-[3,4-bis(ethenyl)-2,5-bis[(Z)-prop-1-enyl]pyrrol-1-yl]phenyl]-6-phenylpyrimidin-2-yl]-8,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene
CID 142370166
2-[9-(2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)carbazol-3-yl]-5-phenylbenzo[b]carbazole
CID 130325936
9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-2-(2-ethenylphenyl)-3-methyl-1-phenylpyrrolo[2,3-b]carbazole
CID 146397159
11-phenyl-19-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
CID 129298010
7,7-dimethyl-2-[5-(9-phenylcarbazol-2-yl)benzo[a]carbazol-11-yl]benzo[e]perimidine
CID 147745143
8-[3-methyl-2-[1-methyl-3-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzofuro[2,3-e]indol-2-yl]-1-phenylindol-6-yl]-15-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-24-phenyl-10-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17(25),18,20,22,26-dodecaene
CID 139539295
9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 118672629

Frequently Asked Questions

What is the IUPAC name of 15-[3-ethenyl-2-(3-methyl-1-phenylindol-2-yl)indol-1-yl]-8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The IUPAC name of 15-[3-ethenyl-2-(3-methyl-1-phenylindol-2-yl)indol-1-yl]-8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 126695269) is 15-[3-ethenyl-2-(3-methyl-1-phenylindol-2-yl)indol-1-yl]-8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.
What is the SMILES notation for 15-[3-ethenyl-2-(3-methyl-1-phenylindol-2-yl)indol-1-yl]-8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The canonical SMILES for 15-[3-ethenyl-2-(3-methyl-1-phenylindol-2-yl)indol-1-yl]-8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is C=Cc1c(-c2c(C)c3ccccc3n2-c2ccccc2)n(-c2nc3c4c(cccc4n2)N(c2ccccc2)c2ccccc2-3)c2ccccc12.
What is the InChIKey of 15-[3-ethenyl-2-(3-methyl-1-phenylindol-2-yl)indol-1-yl]-8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The InChIKey is CUWFLZLMOOWPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N5/c1-3-32-34-22-11-14-26-38(34)50(44(32)43-29(2)33-21-10-13-25-37(33)49(43)31-19-8-5-9-20-31)45-46-36-24-16-28-40-41(36)42(47-45)35-23-12-15-27-39(35)48(40)30-17-6-4-7-18-30/h3-28H,1H2,2H3.
What are the key properties of 15-[3-ethenyl-2-(3-methyl-1-phenylindol-2-yl)indol-1-yl]-8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
15-[3-ethenyl-2-(3-methyl-1-phenylindol-2-yl)indol-1-yl]-8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 641.78 g/mol, XLogP of 11.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[3-ethenyl-2-(3-methyl-1-phenylindol-2-yl)indol-1-yl]-8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 126695269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).