3-[(2S)-3-cyclohexa-1,3-dien-1-yl-9-(9,9-dimethylfluoren-3-yl)-14-tetracyclo[10.4.0.02,4.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole

C70H52N4 — CID 144955886

IUPAC3-[(2S)-3-cyclohexa-1,3-dien-1-yl-9-(9,9-dimethylfluoren-3-yl)-14-tetracyclo[10.4.0.02,4.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole
SMILESCC1(C)c2ccccc2-c2cc(-c3ccc4c(c3)-c3cc(-c5ccc6c(c5)c5c(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cccc5n6-c5ccccc5)ccc3[C@H]3C(C4)C3C3=CC=CCC3)ccc21
InChIInChI=1S/C70H52N4/c1-70(2)60-28-16-15-26-52(60)57-40-48(33-36-61(57)70)46-30-31-50-42-59-64(43-18-7-3-8-19-43)66(59)53-35-32-47(39-56(53)55(50)38-46)49-34-37-62-58(41-49)65-54(27-17-29-63(65)74(62)51-24-13-6-14-25-51)69-72-67(44-20-9-4-10-21-44)71-68(73-69)45-22-11-5-12-23-45/h3-7,9-18,20-41,59,64,66H,8,19,42H2,1-2H3/t59?,64?,66-/m0/s1
InChIKeyZNRRFYWTPBUNPS-JUKKGYSDSA-N
MW949.21 g/mol
LogP17.44
Rot. Bonds7

About 3-[(2S)-3-cyclohexa-1,3-dien-1-yl-9-(9,9-dimethylfluoren-3-yl)-14-tetracyclo[10.4.0.02,4.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole

3-[(2S)-3-cyclohexa-1,3-dien-1-yl-9-(9,9-dimethylfluoren-3-yl)-14-tetracyclo[10.4.0.02,4.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole (PubChem CID 144955886) has the molecular formula C70H52N4 and a molecular weight of 949.21 g/mol. Its IUPAC name is 3-[(2S)-3-cyclohexa-1,3-dien-1-yl-9-(9,9-dimethylfluoren-3-yl)-14-tetracyclo[10.4.0.02,4.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole.

Molecular Properties

Compound Name3-[(2S)-3-cyclohexa-1,3-dien-1-yl-9-(9,9-dimethylfluoren-3-yl)-14-tetracyclo[10.4.0.02,4.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole
PubChem CID144955886
Molecular FormulaC70H52N4
Molecular Weight949.21 g/mol
Exact Mass948.42
IUPAC Name3-[(2S)-3-cyclohexa-1,3-dien-1-yl-9-(9,9-dimethylfluoren-3-yl)-14-tetracyclo[10.4.0.02,4.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole
SMILESCC1(C)c2ccccc2-c2cc(-c3ccc4c(c3)-c3cc(-c5ccc6c(c5)c5c(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cccc5n6-c5ccccc5)ccc3[C@H]3C(C4)C3C3=CC=CCC3)ccc21
InChIInChI=1S/C70H52N4/c1-70(2)60-28-16-15-26-52(60)57-40-48(33-36-61(57)70)46-30-31-50-42-59-64(43-18-7-3-8-19-43)66(59)53-35-32-47(39-56(53)55(50)38-46)49-34-37-62-58(41-49)65-54(27-17-29-63(65)74(62)51-24-13-6-14-25-51)69-72-67(44-20-9-4-10-21-44)71-68(73-69)45-22-11-5-12-23-45/h3-7,9-18,20-41,59,64,66H,8,19,42H2,1-2H3/t59?,64?,66-/m0/s1
InChIKeyZNRRFYWTPBUNPS-JUKKGYSDSA-N
XLogP17.44
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.21
LogP ≤ 517.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(2S)-3-cyclohexa-1,3-dien-1-yl-9-(9,9-dimethylfluoren-3-yl)-14-tetracyclo[10.4.0.02,4.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole with MolForge

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Related Compounds

5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-(9,9-dimethylfluoren-2-yl)-9-phenylcarbazole
CID 145327538
6-(9,9-dimethylfluoren-3-yl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 145327523
3-(9,9-dimethylfluoren-3-yl)-5-(2,6-diphenylpyrimidin-4-yl)-9-(4-phenylphenyl)carbazole;ethane
CID 145327566
3-(9,9-dimethylfluoren-2-yl)-5-(2,6-diphenylpyrimidin-4-yl)-9-phenylcarbazole
CID 145327908
4-[7-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-9-phenylcarbazole
CID 170681025
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-3-(9,9'-spirobi[fluorene]-2-yl)carbazole
CID 118507817
9,9-dimethylfluorene;3-[9-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole
CID 144955849
3-[4-(9,9-dimethylfluoren-3-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 170681246
14,14-dimethyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-5-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 157165823
5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazol-3-yl]-14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;10-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazol-3-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole;3'-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazol-3-yl]-12'-phenylspiro[fluorene-9,7'-indeno[1,2-a]carbazole];methane
CID 157104469
3-(9,9-dimethylfluoren-2-yl)-5-(2,6-diphenylpyrimidin-4-yl)-9-(4-phenylphenyl)carbazole
CID 163759437
7,7-dimethyl-2-(9-phenylcarbazol-3-yl)-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indeno[2,1-b]carbazole
CID 130209432

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-cyclohexa-1,3-dien-1-yl-9-(9,9-dimethylfluoren-3-yl)-14-tetracyclo[10.4.0.02,4.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole?
The IUPAC name of 3-[(2S)-3-cyclohexa-1,3-dien-1-yl-9-(9,9-dimethylfluoren-3-yl)-14-tetracyclo[10.4.0.02,4.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole (CID 144955886) is 3-[(2S)-3-cyclohexa-1,3-dien-1-yl-9-(9,9-dimethylfluoren-3-yl)-14-tetracyclo[10.4.0.02,4.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole.
What is the SMILES notation for 3-[(2S)-3-cyclohexa-1,3-dien-1-yl-9-(9,9-dimethylfluoren-3-yl)-14-tetracyclo[10.4.0.02,4.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole?
The canonical SMILES for 3-[(2S)-3-cyclohexa-1,3-dien-1-yl-9-(9,9-dimethylfluoren-3-yl)-14-tetracyclo[10.4.0.02,4.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole is CC1(C)c2ccccc2-c2cc(-c3ccc4c(c3)-c3cc(-c5ccc6c(c5)c5c(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cccc5n6-c5ccccc5)ccc3[C@H]3C(C4)C3C3=CC=CCC3)ccc21.
What is the InChIKey of 3-[(2S)-3-cyclohexa-1,3-dien-1-yl-9-(9,9-dimethylfluoren-3-yl)-14-tetracyclo[10.4.0.02,4.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole?
The InChIKey is ZNRRFYWTPBUNPS-JUKKGYSDSA-N. The full InChI is InChI=1S/C70H52N4/c1-70(2)60-28-16-15-26-52(60)57-40-48(33-36-61(57)70)46-30-31-50-42-59-64(43-18-7-3-8-19-43)66(59)53-35-32-47(39-56(53)55(50)38-46)49-34-37-62-58(41-49)65-54(27-17-29-63(65)74(62)51-24-13-6-14-25-51)69-72-67(44-20-9-4-10-21-44)71-68(73-69)45-22-11-5-12-23-45/h3-7,9-18,20-41,59,64,66H,8,19,42H2,1-2H3/t59?,64?,66-/m0/s1.
What are the key properties of 3-[(2S)-3-cyclohexa-1,3-dien-1-yl-9-(9,9-dimethylfluoren-3-yl)-14-tetracyclo[10.4.0.02,4.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole?
3-[(2S)-3-cyclohexa-1,3-dien-1-yl-9-(9,9-dimethylfluoren-3-yl)-14-tetracyclo[10.4.0.02,4.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole has a molecular weight of 949.21 g/mol, XLogP of 17.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-cyclohexa-1,3-dien-1-yl-9-(9,9-dimethylfluoren-3-yl)-14-tetracyclo[10.4.0.02,4.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole is sourced from PubChem (CID 144955886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).