5-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole

C46H35N3 — CID 130333683

IUPAC5-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1ccc(-c2nc(-c3ccccc3)c3c(n2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C46H35N3/c1-45(2)36-19-11-8-16-31(36)34-27-40-35(26-38(34)45)32-17-10-13-21-39(32)49(40)30-24-22-29(23-25-30)44-47-42(28-14-6-5-7-15-28)41-33-18-9-12-20-37(33)46(3,4)43(41)48-44/h5-27H,1-4H3
InChIKeyVVZYMVDGOPTLCJ-UHFFFAOYSA-N
MW629.81 g/mol
LogP11.52
Rot. Bonds3

About 5-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole

5-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole (PubChem CID 130333683) has the molecular formula C46H35N3 and a molecular weight of 629.81 g/mol. Its IUPAC name is 5-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole.

Molecular Properties

Compound Name5-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
PubChem CID130333683
Molecular FormulaC46H35N3
Molecular Weight629.81 g/mol
Exact Mass629.28
IUPAC Name5-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1ccc(-c2nc(-c3ccccc3)c3c(n2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C46H35N3/c1-45(2)36-19-11-8-16-31(36)34-27-40-35(26-38(34)45)32-17-10-13-21-39(32)49(40)30-24-22-29(23-25-30)44-47-42(28-14-6-5-7-15-28)41-33-18-9-12-20-37(33)46(3,4)43(41)48-44/h5-27H,1-4H3
InChIKeyVVZYMVDGOPTLCJ-UHFFFAOYSA-N
XLogP11.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.81
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 130334179
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 58059235
12-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 130334084
5-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole
CID 130333673
11,11-dimethyl-5-(4-phenylphenyl)indeno[1,2-b]carbazole
CID 58059239
5-[4-(3,5-diphenylphenyl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole;5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 158211170
14-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 130333723
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
3-carbazol-9-yl-9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 147106335
11,11-dimethyl-5-phenylindeno[1,2-b]carbazole
CID 58059223
7,7-dimethyl-5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]indeno[2,1-b]carbazole
CID 139342086

Frequently Asked Questions

What is the IUPAC name of 5-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole?
The IUPAC name of 5-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole (CID 130333683) is 5-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole.
What is the SMILES notation for 5-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole?
The canonical SMILES for 5-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole is CC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1ccc(-c2nc(-c3ccccc3)c3c(n2)C(C)(C)c2ccccc2-3)cc1.
What is the InChIKey of 5-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole?
The InChIKey is VVZYMVDGOPTLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N3/c1-45(2)36-19-11-8-16-31(36)34-27-40-35(26-38(34)45)32-17-10-13-21-39(32)49(40)30-24-22-29(23-25-30)44-47-42(28-14-6-5-7-15-28)41-33-18-9-12-20-37(33)46(3,4)43(41)48-44/h5-27H,1-4H3.
What are the key properties of 5-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole?
5-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole has a molecular weight of 629.81 g/mol, XLogP of 11.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole is sourced from PubChem (CID 130333683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).