9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole

C64H49N5 — CID 137469159

IUPAC9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole
SMILESC1=CCCC(c2cc(-c3ccccc3)nc(-c3cc(N4c5ccccc5C5C=CCCC54)cc(-n4c5ccccc5c5cc(C6=CC=C7C(C6)c6ccccc6N7c6ccccc6)ccc54)c3)n2)=C1
InChIInChI=1S/C64H49N5/c1-4-18-42(19-5-1)56-41-57(43-20-6-2-7-21-43)66-64(65-56)46-36-48(68-58-28-14-10-24-50(58)51-25-11-15-29-59(51)68)40-49(37-46)69-61-31-17-13-27-53(61)55-39-45(33-35-63(55)69)44-32-34-62-54(38-44)52-26-12-16-30-60(52)67(62)47-22-8-3-9-23-47/h1-6,8-14,16-20,22-28,30-37,39-41,51,54,59H,7,15,21,29,38H2
InChIKeyATBFIVZGDMWFKK-UHFFFAOYSA-N
MW888.13 g/mol
LogP16.20
Rot. Bonds7

About 9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole

9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole (PubChem CID 137469159) has the molecular formula C64H49N5 and a molecular weight of 888.13 g/mol. Its IUPAC name is 9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole.

Molecular Properties

Compound Name9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole
PubChem CID137469159
Molecular FormulaC64H49N5
Molecular Weight888.13 g/mol
Exact Mass887.40
IUPAC Name9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole
SMILESC1=CCCC(c2cc(-c3ccccc3)nc(-c3cc(N4c5ccccc5C5C=CCCC54)cc(-n4c5ccccc5c5cc(C6=CC=C7C(C6)c6ccccc6N7c6ccccc6)ccc54)c3)n2)=C1
InChIInChI=1S/C64H49N5/c1-4-18-42(19-5-1)56-41-57(43-20-6-2-7-21-43)66-64(65-56)46-36-48(68-58-28-14-10-24-50(58)51-25-11-15-29-59(51)68)40-49(37-46)69-61-31-17-13-27-53(61)55-39-45(33-35-63(55)69)44-32-34-62-54(38-44)52-26-12-16-30-60(52)67(62)47-22-8-3-9-23-47/h1-6,8-14,16-20,22-28,30-37,39-41,51,54,59H,7,15,21,29,38H2
InChIKeyATBFIVZGDMWFKK-UHFFFAOYSA-N
XLogP16.20
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.13
LogP ≤ 516.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)-4,4a-dihydrocarbazol-3-yl]carbazole
CID 156560409
9-(4-phenylphenyl)-3-[9-(3-phenylphenyl)-4,4a-dihydrocarbazol-3-yl]carbazole
CID 142352978
16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenyl-4,4a-dihydrocarbazol-3-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 167186001
(1Z,3E)-4-N-[3-carbazol-9-yl-5-(9-phenyl-4,4a-dihydrocarbazol-3-yl)phenyl]-4-N-(7,8-dihydronaphthalen-1-yl)penta-1,3-diene-1,4-diamine
CID 144888530
3-(9-cyclohexa-2,4-dien-1-yl-4,4a,4b,8a-tetrahydrocarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 155238326
3-[6-[3-[6-(9-phenylcarbazol-3-yl)-1,2,4a,9a-tetrahydrocarbazol-9-yl]phenyl]-1,2-dihydropyridin-2-yl]benzonitrile
CID 155017021
3-[9-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-[3-carbazol-9-yl-5-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole
CID 155380099
5-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-[4-[4-[4-[5,15-di(cyclohexa-2,4-dien-1-yl)-39-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-29-phenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),4(19),6(18),7,9,11,13,16,20,24,26,28(36),30(35),33,37,40-hexadecaen-22-yl]phenyl]-6-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaen-22-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaene
CID 89303910
9-[3-carbazol-9-yl-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenylcarbazole
CID 171763921
3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 139456140
9-[9-[6-[4-cyclohexa-1,5-dien-1-yl-6-(4-phenylcyclohex-3-en-1-yl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-4b,7,8,8a-tetrahydrocarbazol-2-yl]-3-phenylcarbazole
CID 170082350
3-cyclohexa-1,3-dien-1-yl-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylcarbazol-3-yl]-9-phenylcarbazole
CID 134447534

Frequently Asked Questions

What is the IUPAC name of 9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole?
The IUPAC name of 9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole (CID 137469159) is 9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole.
What is the SMILES notation for 9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole?
The canonical SMILES for 9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole is C1=CCCC(c2cc(-c3ccccc3)nc(-c3cc(N4c5ccccc5C5C=CCCC54)cc(-n4c5ccccc5c5cc(C6=CC=C7C(C6)c6ccccc6N7c6ccccc6)ccc54)c3)n2)=C1.
What is the InChIKey of 9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole?
The InChIKey is ATBFIVZGDMWFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H49N5/c1-4-18-42(19-5-1)56-41-57(43-20-6-2-7-21-43)66-64(65-56)46-36-48(68-58-28-14-10-24-50(58)51-25-11-15-29-59(51)68)40-49(37-46)69-61-31-17-13-27-53(61)55-39-45(33-35-63(55)69)44-32-34-62-54(38-44)52-26-12-16-30-60(52)67(62)47-22-8-3-9-23-47/h1-6,8-14,16-20,22-28,30-37,39-41,51,54,59H,7,15,21,29,38H2.
What are the key properties of 9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole?
9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole has a molecular weight of 888.13 g/mol, XLogP of 16.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole is sourced from PubChem (CID 137469159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).