5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole

C85H61N5 — CID 126630697

IUPAC5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5cc(-c6cccc(-n7c8ccccc8c8cc9c(cc87)C(C)(C)c7ccccc7-9)c6)nc(-c6ccc(-n7c8ccccc8c8cc9c(cc87)C(C)(C)c7ccccc7-9)cc6)n5)cc4)c3cc21
InChIInChI=1S/C85H61N5/c1-83(2)68-28-13-7-22-56(68)62-43-65-59-25-10-16-31-76(59)88(79(65)46-71(62)83)53-38-34-50(35-39-53)74-49-75(52-20-19-21-55(42-52)90-78-33-18-12-27-61(78)67-45-64-58-24-9-15-30-70(58)85(5,6)73(64)48-81(67)90)87-82(86-74)51-36-40-54(41-37-51)89-77-32-17-11-26-60(77)66-44-63-57-23-8-14-29-69(57)84(3,4)72(63)47-80(66)89/h7-49H,1-6H3
InChIKeyHLLXUIBAGZZXFV-UHFFFAOYSA-N
MW1152.46 g/mol
LogP21.69
Rot. Bonds6

About 5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole

5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 126630697) has the molecular formula C85H61N5 and a molecular weight of 1152.46 g/mol. Its IUPAC name is 5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

Compound Name5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
PubChem CID126630697
Molecular FormulaC85H61N5
Molecular Weight1152.46 g/mol
Exact Mass1151.49
IUPAC Name5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5cc(-c6cccc(-n7c8ccccc8c8cc9c(cc87)C(C)(C)c7ccccc7-9)c6)nc(-c6ccc(-n7c8ccccc8c8cc9c(cc87)C(C)(C)c7ccccc7-9)cc6)n5)cc4)c3cc21
InChIInChI=1S/C85H61N5/c1-83(2)68-28-13-7-22-56(68)62-43-65-59-25-10-16-31-76(59)88(79(65)46-71(62)83)53-38-34-50(35-39-53)74-49-75(52-20-19-21-55(42-52)90-78-33-18-12-27-61(78)67-45-64-58-24-9-15-30-70(58)85(5,6)73(64)48-81(67)90)87-82(86-74)51-36-40-54(41-37-51)89-77-32-17-11-26-60(77)66-44-63-57-23-8-14-29-69(57)84(3,4)72(63)47-80(66)89/h7-49H,1-6H3
InChIKeyHLLXUIBAGZZXFV-UHFFFAOYSA-N
XLogP21.69
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.46
LogP ≤ 521.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole with MolForge

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Related Compounds

5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole;5-[4-[2,6-bis[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 159514496
15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-11-phenyl-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
CID 121459494
15-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19,19-dimethyl-11-phenyl-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
CID 121459489
9-[3-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
CID 144649974
5-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 121465317
3-[4-(3-carbazol-9-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]-9-phenylcarbazole
CID 67678402
7,7-dimethyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[2,1-b]carbazole;ethane
CID 142377951
9-[3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]phenyl]carbazole
CID 67678509
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 159306197
5-[3-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 169014140
7,7-dimethyl-5-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]indeno[2,1-b]carbazole
CID 139567879
9-[4-[6-(4-carbazol-9-ylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]phenyl]carbazole
CID 67678690

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The IUPAC name of 5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole (CID 126630697) is 5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole.
What is the SMILES notation for 5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The canonical SMILES for 5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5cc(-c6cccc(-n7c8ccccc8c8cc9c(cc87)C(C)(C)c7ccccc7-9)c6)nc(-c6ccc(-n7c8ccccc8c8cc9c(cc87)C(C)(C)c7ccccc7-9)cc6)n5)cc4)c3cc21.
What is the InChIKey of 5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The InChIKey is HLLXUIBAGZZXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H61N5/c1-83(2)68-28-13-7-22-56(68)62-43-65-59-25-10-16-31-76(59)88(79(65)46-71(62)83)53-38-34-50(35-39-53)74-49-75(52-20-19-21-55(42-52)90-78-33-18-12-27-61(78)67-45-64-58-24-9-15-30-70(58)85(5,6)73(64)48-81(67)90)87-82(86-74)51-36-40-54(41-37-51)89-77-32-17-11-26-60(77)66-44-63-57-23-8-14-29-69(57)84(3,4)72(63)47-80(66)89/h7-49H,1-6H3.
What are the key properties of 5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 1152.46 g/mol, XLogP of 21.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 126630697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).