5-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole

C49H34N4 — CID 130334179

IUPAC5-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
SMILESCC1(C)c2ccccc2-c2c(-c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)cc3)nc(-c3ccccc3)nc21
InChIInChI=1S/C49H34N4/c1-49(2)40-22-12-9-21-37(40)45-46(50-48(51-47(45)49)32-15-5-3-6-16-32)31-25-27-34(28-26-31)53-42-24-14-11-20-36(42)39-29-38-35-19-10-13-23-41(35)52(43(38)30-44(39)53)33-17-7-4-8-18-33/h3-30H,1-2H3
InChIKeyWEGKZZPWVZPXPM-UHFFFAOYSA-N
MW678.84 g/mol
LogP12.31
Rot. Bonds4

About 5-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole

5-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole (PubChem CID 130334179) has the molecular formula C49H34N4 and a molecular weight of 678.84 g/mol. Its IUPAC name is 5-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole.

Molecular Properties

Compound Name5-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
PubChem CID130334179
Molecular FormulaC49H34N4
Molecular Weight678.84 g/mol
Exact Mass678.28
IUPAC Name5-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
SMILESCC1(C)c2ccccc2-c2c(-c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)cc3)nc(-c3ccccc3)nc21
InChIInChI=1S/C49H34N4/c1-49(2)40-22-12-9-21-37(40)45-46(50-48(51-47(45)49)32-15-5-3-6-16-32)31-25-27-34(28-26-31)53-42-24-14-11-20-36(42)39-29-38-35-19-10-13-23-41(35)52(43(38)30-44(39)53)33-17-7-4-8-18-33/h3-30H,1-2H3
InChIKeyWEGKZZPWVZPXPM-UHFFFAOYSA-N
XLogP12.31
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 130333683
12-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 130334084
12-[3-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 130333583
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
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 58059235
5-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 130333781
4-[4-(3-carbazol-9-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine
CID 118476770
5-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole
CID 130333673
12-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole;12-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 158409057
5,5-dimethyl-4-[4-(9-phenylcarbazol-3-yl)phenyl]-2-(3-phenylphenyl)indeno[1,2-d]pyrimidine
CID 118100275

Frequently Asked Questions

What is the IUPAC name of 5-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole?
The IUPAC name of 5-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole (CID 130334179) is 5-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole.
What is the SMILES notation for 5-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole?
The canonical SMILES for 5-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole is CC1(C)c2ccccc2-c2c(-c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)cc3)nc(-c3ccccc3)nc21.
What is the InChIKey of 5-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole?
The InChIKey is WEGKZZPWVZPXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4/c1-49(2)40-22-12-9-21-37(40)45-46(50-48(51-47(45)49)32-15-5-3-6-16-32)31-25-27-34(28-26-31)53-42-24-14-11-20-36(42)39-29-38-35-19-10-13-23-41(35)52(43(38)30-44(39)53)33-17-7-4-8-18-33/h3-30H,1-2H3.
What are the key properties of 5-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole?
5-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole has a molecular weight of 678.84 g/mol, XLogP of 12.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole is sourced from PubChem (CID 130334179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).