3-(9-cyclohexa-2,4-dien-1-yl-1,2,3,9a-tetrahydrocarbazol-3-yl)-9-[7-(6-cyclohexa-1,3-dien-1-yl-2-phenyl-1,3-diazinan-4-yl)-9,9-dimethyl-3,4-dihydrofluoren-2-yl]carbazole

C61H58N4 — CID 163984787

IUPAC3-(9-cyclohexa-2,4-dien-1-yl-1,2,3,9a-tetrahydrocarbazol-3-yl)-9-[7-(6-cyclohexa-1,3-dien-1-yl-2-phenyl-1,3-diazinan-4-yl)-9,9-dimethyl-3,4-dihydrofluoren-2-yl]carbazole
SMILESCC1(C)C2=C(CCC(n3c4ccccc4c4cc(C5C=C6c7ccccc7N(C7C=CC=CC7)C6CC5)ccc43)=C2)c2ccc(C3CC(C4=CC=CCC4)NC(c4ccccc4)N3)cc21
InChIInChI=1S/C61H58N4/c1-61(2)52-36-43(55-38-54(39-16-6-3-7-17-39)62-60(63-55)40-18-8-4-9-19-40)26-30-46(52)47-31-29-45(37-53(47)61)65-57-25-15-13-23-49(57)51-35-42(28-33-59(51)65)41-27-32-58-50(34-41)48-22-12-14-24-56(48)64(58)44-20-10-5-11-21-44/h3-6,8-16,18-20,22-26,28,30,33-37,41,44,54-55,58,60,62-63H,7,17,21,27,29,31-32,38H2,1-2H3
InChIKeyTVHPESBOTVPAIH-UHFFFAOYSA-N
MW847.16 g/mol
LogP14.18
Rot. Bonds6

About 3-(9-cyclohexa-2,4-dien-1-yl-1,2,3,9a-tetrahydrocarbazol-3-yl)-9-[7-(6-cyclohexa-1,3-dien-1-yl-2-phenyl-1,3-diazinan-4-yl)-9,9-dimethyl-3,4-dihydrofluoren-2-yl]carbazole

3-(9-cyclohexa-2,4-dien-1-yl-1,2,3,9a-tetrahydrocarbazol-3-yl)-9-[7-(6-cyclohexa-1,3-dien-1-yl-2-phenyl-1,3-diazinan-4-yl)-9,9-dimethyl-3,4-dihydrofluoren-2-yl]carbazole (PubChem CID 163984787) has the molecular formula C61H58N4 and a molecular weight of 847.16 g/mol. Its IUPAC name is 3-(9-cyclohexa-2,4-dien-1-yl-1,2,3,9a-tetrahydrocarbazol-3-yl)-9-[7-(6-cyclohexa-1,3-dien-1-yl-2-phenyl-1,3-diazinan-4-yl)-9,9-dimethyl-3,4-dihydrofluoren-2-yl]carbazole.

Molecular Properties

Compound Name3-(9-cyclohexa-2,4-dien-1-yl-1,2,3,9a-tetrahydrocarbazol-3-yl)-9-[7-(6-cyclohexa-1,3-dien-1-yl-2-phenyl-1,3-diazinan-4-yl)-9,9-dimethyl-3,4-dihydrofluoren-2-yl]carbazole
PubChem CID163984787
Molecular FormulaC61H58N4
Molecular Weight847.16 g/mol
Exact Mass846.47
IUPAC Name3-(9-cyclohexa-2,4-dien-1-yl-1,2,3,9a-tetrahydrocarbazol-3-yl)-9-[7-(6-cyclohexa-1,3-dien-1-yl-2-phenyl-1,3-diazinan-4-yl)-9,9-dimethyl-3,4-dihydrofluoren-2-yl]carbazole
SMILESCC1(C)C2=C(CCC(n3c4ccccc4c4cc(C5C=C6c7ccccc7N(C7C=CC=CC7)C6CC5)ccc43)=C2)c2ccc(C3CC(C4=CC=CCC4)NC(c4ccccc4)N3)cc21
InChIInChI=1S/C61H58N4/c1-61(2)52-36-43(55-38-54(39-16-6-3-7-17-39)62-60(63-55)40-18-8-4-9-19-40)26-30-46(52)47-31-29-45(37-53(47)61)65-57-25-15-13-23-49(57)51-35-42(28-33-59(51)65)41-27-32-58-50(34-41)48-22-12-14-24-56(48)64(58)44-20-10-5-11-21-44/h3-6,8-16,18-20,22-26,28,30,33-37,41,44,54-55,58,60,62-63H,7,17,21,27,29,31-32,38H2,1-2H3
InChIKeyTVHPESBOTVPAIH-UHFFFAOYSA-N
XLogP14.18
TPSA32.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.16
LogP ≤ 514.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(9-cyclohexa-2,4-dien-1-yl-1,2,3,9a-tetrahydrocarbazol-3-yl)-9-[7-(6-cyclohexa-1,3-dien-1-yl-2-phenyl-1,3-diazinan-4-yl)-9,9-dimethyl-3,4-dihydrofluoren-2-yl]carbazole with MolForge

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Related Compounds

3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole
CID 145077522
3-cyclohexa-2,4-dien-1-yl-9-phenylcarbazole
CID 129238287
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-phenylcarbazole
CID 142322093
6-[9-(7-cyclohexa-2,4-dien-1-yl-9,9-dimethylfluoren-2-yl)-5,6-dihydrocarbazol-3-yl]-9-phenyl-3,4-dihydrocarbazole;ethane
CID 144579160
3-[4-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 144573357
5-[5-[4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]-3-pyridinyl]-7-phenylindolo[2,3-b]carbazole
CID 166650765
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
5-[6-[4-(4a,8a-dihydronaphthalen-2-yl)-6-phenyl-1,3,5-triazinan-2-yl]-1,2-dihydropyridin-3-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 146498005
2-[9-(4-cyclohexa-1,3-dien-1-yl-6-phenylpiperidin-2-yl)carbazol-3-yl]-9-(4-cyclohex-3-en-1-ylcyclohexen-1-yl)carbazole
CID 146563996
5-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 166588030
3-[4-[9-(3-cyclohexa-2,4-dien-1-ylphenyl)carbazol-3-yl]phenyl]-9-(3-phenylphenyl)carbazole
CID 145055677
2-cyclohexa-2,4-dien-1-yl-5-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 123766277

Frequently Asked Questions

What is the IUPAC name of 3-(9-cyclohexa-2,4-dien-1-yl-1,2,3,9a-tetrahydrocarbazol-3-yl)-9-[7-(6-cyclohexa-1,3-dien-1-yl-2-phenyl-1,3-diazinan-4-yl)-9,9-dimethyl-3,4-dihydrofluoren-2-yl]carbazole?
The IUPAC name of 3-(9-cyclohexa-2,4-dien-1-yl-1,2,3,9a-tetrahydrocarbazol-3-yl)-9-[7-(6-cyclohexa-1,3-dien-1-yl-2-phenyl-1,3-diazinan-4-yl)-9,9-dimethyl-3,4-dihydrofluoren-2-yl]carbazole (CID 163984787) is 3-(9-cyclohexa-2,4-dien-1-yl-1,2,3,9a-tetrahydrocarbazol-3-yl)-9-[7-(6-cyclohexa-1,3-dien-1-yl-2-phenyl-1,3-diazinan-4-yl)-9,9-dimethyl-3,4-dihydrofluoren-2-yl]carbazole.
What is the SMILES notation for 3-(9-cyclohexa-2,4-dien-1-yl-1,2,3,9a-tetrahydrocarbazol-3-yl)-9-[7-(6-cyclohexa-1,3-dien-1-yl-2-phenyl-1,3-diazinan-4-yl)-9,9-dimethyl-3,4-dihydrofluoren-2-yl]carbazole?
The canonical SMILES for 3-(9-cyclohexa-2,4-dien-1-yl-1,2,3,9a-tetrahydrocarbazol-3-yl)-9-[7-(6-cyclohexa-1,3-dien-1-yl-2-phenyl-1,3-diazinan-4-yl)-9,9-dimethyl-3,4-dihydrofluoren-2-yl]carbazole is CC1(C)C2=C(CCC(n3c4ccccc4c4cc(C5C=C6c7ccccc7N(C7C=CC=CC7)C6CC5)ccc43)=C2)c2ccc(C3CC(C4=CC=CCC4)NC(c4ccccc4)N3)cc21.
What is the InChIKey of 3-(9-cyclohexa-2,4-dien-1-yl-1,2,3,9a-tetrahydrocarbazol-3-yl)-9-[7-(6-cyclohexa-1,3-dien-1-yl-2-phenyl-1,3-diazinan-4-yl)-9,9-dimethyl-3,4-dihydrofluoren-2-yl]carbazole?
The InChIKey is TVHPESBOTVPAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H58N4/c1-61(2)52-36-43(55-38-54(39-16-6-3-7-17-39)62-60(63-55)40-18-8-4-9-19-40)26-30-46(52)47-31-29-45(37-53(47)61)65-57-25-15-13-23-49(57)51-35-42(28-33-59(51)65)41-27-32-58-50(34-41)48-22-12-14-24-56(48)64(58)44-20-10-5-11-21-44/h3-6,8-16,18-20,22-26,28,30,33-37,41,44,54-55,58,60,62-63H,7,17,21,27,29,31-32,38H2,1-2H3.
What are the key properties of 3-(9-cyclohexa-2,4-dien-1-yl-1,2,3,9a-tetrahydrocarbazol-3-yl)-9-[7-(6-cyclohexa-1,3-dien-1-yl-2-phenyl-1,3-diazinan-4-yl)-9,9-dimethyl-3,4-dihydrofluoren-2-yl]carbazole?
3-(9-cyclohexa-2,4-dien-1-yl-1,2,3,9a-tetrahydrocarbazol-3-yl)-9-[7-(6-cyclohexa-1,3-dien-1-yl-2-phenyl-1,3-diazinan-4-yl)-9,9-dimethyl-3,4-dihydrofluoren-2-yl]carbazole has a molecular weight of 847.16 g/mol, XLogP of 14.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-cyclohexa-2,4-dien-1-yl-1,2,3,9a-tetrahydrocarbazol-3-yl)-9-[7-(6-cyclohexa-1,3-dien-1-yl-2-phenyl-1,3-diazinan-4-yl)-9,9-dimethyl-3,4-dihydrofluoren-2-yl]carbazole is sourced from PubChem (CID 163984787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).