2-[6-methyl-4-[3-methyl-4-[7-[6-methyl-4-(12-methyl-3,7,11-triazatricyclo[6.4.0.02,6]dodeca-2,5,9-trien-7-yl)cyclohexa-1,3-dien-1-yl]-9,9-bis(4-methylphenyl)-1,8,8a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolo[3,2-b]pyrrol-1-ium-5-yl]ethenamine

C60H61N6+ — CID 91145056

IUPAC2-[6-methyl-4-[3-methyl-4-[7-[6-methyl-4-(12-methyl-3,7,11-triazatricyclo[6.4.0.02,6]dodeca-2,5,9-trien-7-yl)cyclohexa-1,3-dien-1-yl]-9,9-bis(4-methylphenyl)-1,8,8a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolo[3,2-b]pyrrol-1-ium-5-yl]ethenamine
SMILESCC1=C(C2=CC=C3C4=CC=C(C5=CC=C(N6C7=CCN=C7C7C(C)NC=CC76)CC5C)CC4C(c4ccc(C)cc4)(c4ccc(C)cc4)C3C2)CCC(n2c(C=CN)c(C)c3c2=CC=[N+]=3)=C1
InChIInChI=1S/C60H60N6/c1-35-7-13-43(14-8-35)60(44-15-9-36(2)10-16-44)51-33-41(47-21-17-45(31-37(47)3)65-53(23-27-61)39(5)58-55(65)25-29-63-58)11-19-49(51)50-20-12-42(34-52(50)60)48-22-18-46(32-38(48)4)66-54-24-28-62-40(6)57(54)59-56(66)26-30-64-59/h7-16,18-20,22-29,31,38,40,51-52,54,57,61-62H,17,21,30,32-34H2,1-6H3/p+1
InChIKeyCBKOWTWQQOXWSM-UHFFFAOYSA-O
MW866.19 g/mol
LogP9.59
Rot. Bonds7

About 2-[6-methyl-4-[3-methyl-4-[7-[6-methyl-4-(12-methyl-3,7,11-triazatricyclo[6.4.0.02,6]dodeca-2,5,9-trien-7-yl)cyclohexa-1,3-dien-1-yl]-9,9-bis(4-methylphenyl)-1,8,8a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolo[3,2-b]pyrrol-1-ium-5-yl]ethenamine

2-[6-methyl-4-[3-methyl-4-[7-[6-methyl-4-(12-methyl-3,7,11-triazatricyclo[6.4.0.02,6]dodeca-2,5,9-trien-7-yl)cyclohexa-1,3-dien-1-yl]-9,9-bis(4-methylphenyl)-1,8,8a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolo[3,2-b]pyrrol-1-ium-5-yl]ethenamine (PubChem CID 91145056) has the molecular formula C60H61N6+ and a molecular weight of 866.19 g/mol. Its IUPAC name is 2-[6-methyl-4-[3-methyl-4-[7-[6-methyl-4-(12-methyl-3,7,11-triazatricyclo[6.4.0.02,6]dodeca-2,5,9-trien-7-yl)cyclohexa-1,3-dien-1-yl]-9,9-bis(4-methylphenyl)-1,8,8a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolo[3,2-b]pyrrol-1-ium-5-yl]ethenamine.

Molecular Properties

Compound Name2-[6-methyl-4-[3-methyl-4-[7-[6-methyl-4-(12-methyl-3,7,11-triazatricyclo[6.4.0.02,6]dodeca-2,5,9-trien-7-yl)cyclohexa-1,3-dien-1-yl]-9,9-bis(4-methylphenyl)-1,8,8a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolo[3,2-b]pyrrol-1-ium-5-yl]ethenamine
PubChem CID91145056
Molecular FormulaC60H61N6+
Molecular Weight866.19 g/mol
Exact Mass865.50
IUPAC Name2-[6-methyl-4-[3-methyl-4-[7-[6-methyl-4-(12-methyl-3,7,11-triazatricyclo[6.4.0.02,6]dodeca-2,5,9-trien-7-yl)cyclohexa-1,3-dien-1-yl]-9,9-bis(4-methylphenyl)-1,8,8a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolo[3,2-b]pyrrol-1-ium-5-yl]ethenamine
SMILESCC1=C(C2=CC=C3C4=CC=C(C5=CC=C(N6C7=CCN=C7C7C(C)NC=CC76)CC5C)CC4C(c4ccc(C)cc4)(c4ccc(C)cc4)C3C2)CCC(n2c(C=CN)c(C)c3c2=CC=[N+]=3)=C1
InChIInChI=1S/C60H60N6/c1-35-7-13-43(14-8-35)60(44-15-9-36(2)10-16-44)51-33-41(47-21-17-45(31-37(47)3)65-53(23-27-61)39(5)58-55(65)25-29-63-58)11-19-49(51)50-20-12-42(34-52(50)60)48-22-18-46(32-38(48)4)66-54-24-28-62-40(6)57(54)59-56(66)26-30-64-59/h7-16,18-20,22-29,31,38,40,51-52,54,57,61-62H,17,21,30,32-34H2,1-6H3/p+1
InChIKeyCBKOWTWQQOXWSM-UHFFFAOYSA-O
XLogP9.59
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.19
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-[6-methyl-4-[3-methyl-4-[7-[6-methyl-4-(12-methyl-3,7,11-triazatricyclo[6.4.0.02,6]dodeca-2,5,9-trien-7-yl)cyclohexa-1,3-dien-1-yl]-9,9-bis(4-methylphenyl)-1,8,8a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolo[3,2-b]pyrrol-1-ium-5-yl]ethenamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-4-[3-methyl-4-[7-[6-methyl-4-(12-methyl-3,7,11-triazatricyclo[6.4.0.02,6]dodeca-2,5,9-trien-7-yl)cyclohexa-1,3-dien-1-yl]-9,9-bis(4-methylphenyl)-1,8,8a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolo[3,2-b]pyrrol-1-ium-5-yl]ethenamine?
The IUPAC name of 2-[6-methyl-4-[3-methyl-4-[7-[6-methyl-4-(12-methyl-3,7,11-triazatricyclo[6.4.0.02,6]dodeca-2,5,9-trien-7-yl)cyclohexa-1,3-dien-1-yl]-9,9-bis(4-methylphenyl)-1,8,8a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolo[3,2-b]pyrrol-1-ium-5-yl]ethenamine (CID 91145056) is 2-[6-methyl-4-[3-methyl-4-[7-[6-methyl-4-(12-methyl-3,7,11-triazatricyclo[6.4.0.02,6]dodeca-2,5,9-trien-7-yl)cyclohexa-1,3-dien-1-yl]-9,9-bis(4-methylphenyl)-1,8,8a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolo[3,2-b]pyrrol-1-ium-5-yl]ethenamine.
What is the SMILES notation for 2-[6-methyl-4-[3-methyl-4-[7-[6-methyl-4-(12-methyl-3,7,11-triazatricyclo[6.4.0.02,6]dodeca-2,5,9-trien-7-yl)cyclohexa-1,3-dien-1-yl]-9,9-bis(4-methylphenyl)-1,8,8a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolo[3,2-b]pyrrol-1-ium-5-yl]ethenamine?
The canonical SMILES for 2-[6-methyl-4-[3-methyl-4-[7-[6-methyl-4-(12-methyl-3,7,11-triazatricyclo[6.4.0.02,6]dodeca-2,5,9-trien-7-yl)cyclohexa-1,3-dien-1-yl]-9,9-bis(4-methylphenyl)-1,8,8a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolo[3,2-b]pyrrol-1-ium-5-yl]ethenamine is CC1=C(C2=CC=C3C4=CC=C(C5=CC=C(N6C7=CCN=C7C7C(C)NC=CC76)CC5C)CC4C(c4ccc(C)cc4)(c4ccc(C)cc4)C3C2)CCC(n2c(C=CN)c(C)c3c2=CC=[N+]=3)=C1.
What is the InChIKey of 2-[6-methyl-4-[3-methyl-4-[7-[6-methyl-4-(12-methyl-3,7,11-triazatricyclo[6.4.0.02,6]dodeca-2,5,9-trien-7-yl)cyclohexa-1,3-dien-1-yl]-9,9-bis(4-methylphenyl)-1,8,8a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolo[3,2-b]pyrrol-1-ium-5-yl]ethenamine?
The InChIKey is CBKOWTWQQOXWSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C60H60N6/c1-35-7-13-43(14-8-35)60(44-15-9-36(2)10-16-44)51-33-41(47-21-17-45(31-37(47)3)65-53(23-27-61)39(5)58-55(65)25-29-63-58)11-19-49(51)50-20-12-42(34-52(50)60)48-22-18-46(32-38(48)4)66-54-24-28-62-40(6)57(54)59-56(66)26-30-64-59/h7-16,18-20,22-29,31,38,40,51-52,54,57,61-62H,17,21,30,32-34H2,1-6H3/p+1.
What are the key properties of 2-[6-methyl-4-[3-methyl-4-[7-[6-methyl-4-(12-methyl-3,7,11-triazatricyclo[6.4.0.02,6]dodeca-2,5,9-trien-7-yl)cyclohexa-1,3-dien-1-yl]-9,9-bis(4-methylphenyl)-1,8,8a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolo[3,2-b]pyrrol-1-ium-5-yl]ethenamine?
2-[6-methyl-4-[3-methyl-4-[7-[6-methyl-4-(12-methyl-3,7,11-triazatricyclo[6.4.0.02,6]dodeca-2,5,9-trien-7-yl)cyclohexa-1,3-dien-1-yl]-9,9-bis(4-methylphenyl)-1,8,8a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolo[3,2-b]pyrrol-1-ium-5-yl]ethenamine has a molecular weight of 866.19 g/mol, XLogP of 9.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-4-[3-methyl-4-[7-[6-methyl-4-(12-methyl-3,7,11-triazatricyclo[6.4.0.02,6]dodeca-2,5,9-trien-7-yl)cyclohexa-1,3-dien-1-yl]-9,9-bis(4-methylphenyl)-1,8,8a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolo[3,2-b]pyrrol-1-ium-5-yl]ethenamine is sourced from PubChem (CID 91145056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).