5-[4-[6-cyclohexa-2,4-dien-1-yl-2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidin-4-yl]phenyl]-3-(7,8-dihydrobenzo[a]carbazol-11-yl)-3,4-dihydrobenzo[b]carbazole

C61H50N4 — CID 139569910

IUPAC5-[4-[6-cyclohexa-2,4-dien-1-yl-2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidin-4-yl]phenyl]-3-(7,8-dihydrobenzo[a]carbazol-11-yl)-3,4-dihydrobenzo[b]carbazole
SMILESCc1c(-c2ccc(-n3c4c(c5cc6ccccc6cc53)C=CC(n3c5c(c6ccc7ccccc7c63)CCC=C5)C4)cc2)nc(C2=CC(C3C=CC=CC3)CC=C2)nc1C1C=CC=CC1
InChIInChI=1S/C61H50N4/c1-39-58(42-18-6-3-7-19-42)62-61(47-23-14-22-44(35-47)40-15-4-2-5-16-40)63-59(39)43-27-30-48(31-28-43)64-56-37-46-21-9-8-20-45(46)36-54(56)52-34-32-49(38-57(52)64)65-55-26-13-12-25-51(55)53-33-29-41-17-10-11-24-50(41)60(53)65/h2-11,13-15,17-18,20-21,23-24,26-37,40,42,44,49H,12,16,19,22,25,38H2,1H3
InChIKeyQPXUIMKNWWDETF-UHFFFAOYSA-N
MW839.10 g/mol
LogP15.12
Rot. Bonds6

About 5-[4-[6-cyclohexa-2,4-dien-1-yl-2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidin-4-yl]phenyl]-3-(7,8-dihydrobenzo[a]carbazol-11-yl)-3,4-dihydrobenzo[b]carbazole

5-[4-[6-cyclohexa-2,4-dien-1-yl-2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidin-4-yl]phenyl]-3-(7,8-dihydrobenzo[a]carbazol-11-yl)-3,4-dihydrobenzo[b]carbazole (PubChem CID 139569910) has the molecular formula C61H50N4 and a molecular weight of 839.10 g/mol. Its IUPAC name is 5-[4-[6-cyclohexa-2,4-dien-1-yl-2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidin-4-yl]phenyl]-3-(7,8-dihydrobenzo[a]carbazol-11-yl)-3,4-dihydrobenzo[b]carbazole.

Molecular Properties

Compound Name5-[4-[6-cyclohexa-2,4-dien-1-yl-2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidin-4-yl]phenyl]-3-(7,8-dihydrobenzo[a]carbazol-11-yl)-3,4-dihydrobenzo[b]carbazole
PubChem CID139569910
Molecular FormulaC61H50N4
Molecular Weight839.10 g/mol
Exact Mass838.40
IUPAC Name5-[4-[6-cyclohexa-2,4-dien-1-yl-2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidin-4-yl]phenyl]-3-(7,8-dihydrobenzo[a]carbazol-11-yl)-3,4-dihydrobenzo[b]carbazole
SMILESCc1c(-c2ccc(-n3c4c(c5cc6ccccc6cc53)C=CC(n3c5c(c6ccc7ccccc7c63)CCC=C5)C4)cc2)nc(C2=CC(C3C=CC=CC3)CC=C2)nc1C1C=CC=CC1
InChIInChI=1S/C61H50N4/c1-39-58(42-18-6-3-7-19-42)62-61(47-23-14-22-44(35-47)40-15-4-2-5-16-40)63-59(39)43-27-30-48(31-28-43)64-56-37-46-21-9-8-20-45(46)36-54(56)52-34-32-49(38-57(52)64)65-55-26-13-12-25-51(55)53-33-29-41-17-10-11-24-50(41)60(53)65/h2-11,13-15,17-18,20-21,23-24,26-37,40,42,44,49H,12,16,19,22,25,38H2,1H3
InChIKeyQPXUIMKNWWDETF-UHFFFAOYSA-N
XLogP15.12
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.10
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[4-[6-cyclohexa-2,4-dien-1-yl-2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidin-4-yl]phenyl]-3-(7,8-dihydrobenzo[a]carbazol-11-yl)-3,4-dihydrobenzo[b]carbazole with MolForge

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Related Compounds

5-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazinan-2-yl)naphthalen-2-yl]-7-phenyl-8,9-dihydroindolo[2,3-b]carbazole
CID 145085044
5-(4-phenylphenyl)-3,4-dihydrobenzo[b]carbazole
CID 144920025
5-phenyl-2-[6-(5-phenyl-6,6a-dihydrobenzo[b]carbazol-2-yl)pyren-1-yl]benzo[b]carbazole
CID 163976938
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
9-(2,3-dihydrochrysen-2-yl)-3-(9-naphthalen-2-yl-7,8-dihydrocarbazol-3-yl)carbazole
CID 155471818
11-[4-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-ylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-5-[4-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-ylpyrimidin-2-yl)phenyl]-9,10-dihydroindolo[3,2-b]carbazole
CID 170205856
9-[6-(3,4-dihydrocarbazol-9-yl)-9-(3-methylphenyl)-10-naphthalen-2-yl-2,3-dihydroanthracen-2-yl]-3,4-dihydrocarbazole
CID 70930491
5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 134438469
3-(9-naphthalen-2-yl-5,6-dihydrocarbazol-2-yl)-5-phenylpyrido[3,2-b]indole
CID 118587825
2-[9-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-7,8-dihydrocarbazol-3-yl]-5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-pyridinyl)-10H-cyclohepta[b]indole
CID 146280235
12-[3-[4-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-10-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 163992567
3-(3-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)-6,9-diphenylcarbazole
CID 70995676

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-cyclohexa-2,4-dien-1-yl-2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidin-4-yl]phenyl]-3-(7,8-dihydrobenzo[a]carbazol-11-yl)-3,4-dihydrobenzo[b]carbazole?
The IUPAC name of 5-[4-[6-cyclohexa-2,4-dien-1-yl-2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidin-4-yl]phenyl]-3-(7,8-dihydrobenzo[a]carbazol-11-yl)-3,4-dihydrobenzo[b]carbazole (CID 139569910) is 5-[4-[6-cyclohexa-2,4-dien-1-yl-2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidin-4-yl]phenyl]-3-(7,8-dihydrobenzo[a]carbazol-11-yl)-3,4-dihydrobenzo[b]carbazole.
What is the SMILES notation for 5-[4-[6-cyclohexa-2,4-dien-1-yl-2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidin-4-yl]phenyl]-3-(7,8-dihydrobenzo[a]carbazol-11-yl)-3,4-dihydrobenzo[b]carbazole?
The canonical SMILES for 5-[4-[6-cyclohexa-2,4-dien-1-yl-2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidin-4-yl]phenyl]-3-(7,8-dihydrobenzo[a]carbazol-11-yl)-3,4-dihydrobenzo[b]carbazole is Cc1c(-c2ccc(-n3c4c(c5cc6ccccc6cc53)C=CC(n3c5c(c6ccc7ccccc7c63)CCC=C5)C4)cc2)nc(C2=CC(C3C=CC=CC3)CC=C2)nc1C1C=CC=CC1.
What is the InChIKey of 5-[4-[6-cyclohexa-2,4-dien-1-yl-2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidin-4-yl]phenyl]-3-(7,8-dihydrobenzo[a]carbazol-11-yl)-3,4-dihydrobenzo[b]carbazole?
The InChIKey is QPXUIMKNWWDETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H50N4/c1-39-58(42-18-6-3-7-19-42)62-61(47-23-14-22-44(35-47)40-15-4-2-5-16-40)63-59(39)43-27-30-48(31-28-43)64-56-37-46-21-9-8-20-45(46)36-54(56)52-34-32-49(38-57(52)64)65-55-26-13-12-25-51(55)53-33-29-41-17-10-11-24-50(41)60(53)65/h2-11,13-15,17-18,20-21,23-24,26-37,40,42,44,49H,12,16,19,22,25,38H2,1H3.
What are the key properties of 5-[4-[6-cyclohexa-2,4-dien-1-yl-2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidin-4-yl]phenyl]-3-(7,8-dihydrobenzo[a]carbazol-11-yl)-3,4-dihydrobenzo[b]carbazole?
5-[4-[6-cyclohexa-2,4-dien-1-yl-2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidin-4-yl]phenyl]-3-(7,8-dihydrobenzo[a]carbazol-11-yl)-3,4-dihydrobenzo[b]carbazole has a molecular weight of 839.10 g/mol, XLogP of 15.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-cyclohexa-2,4-dien-1-yl-2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidin-4-yl]phenyl]-3-(7,8-dihydrobenzo[a]carbazol-11-yl)-3,4-dihydrobenzo[b]carbazole is sourced from PubChem (CID 139569910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).