12-[3-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole

C49H34N4 — CID 130333583

IUPAC12-[3-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole
SMILESCC1(C)c2ccccc2-c2c(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c54)c3)nc21
InChIInChI=1S/C49H34N4/c1-49(2)39-25-12-9-23-37(39)44-45(31-16-5-3-6-17-31)50-48(51-47(44)49)32-18-15-21-34(30-32)53-40-26-13-10-22-35(40)36-28-29-42-43(46(36)53)38-24-11-14-27-41(38)52(42)33-19-7-4-8-20-33/h3-30H,1-2H3
InChIKeySPUNIBVDOOXISJ-UHFFFAOYSA-N
MW678.84 g/mol
LogP12.31
Rot. Bonds4

About 12-[3-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole

12-[3-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole (PubChem CID 130333583) has the molecular formula C49H34N4 and a molecular weight of 678.84 g/mol. Its IUPAC name is 12-[3-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole.

Molecular Properties

Compound Name12-[3-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole
PubChem CID130333583
Molecular FormulaC49H34N4
Molecular Weight678.84 g/mol
Exact Mass678.28
IUPAC Name12-[3-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole
SMILESCC1(C)c2ccccc2-c2c(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c54)c3)nc21
InChIInChI=1S/C49H34N4/c1-49(2)39-25-12-9-23-37(39)44-45(31-16-5-3-6-17-31)50-48(51-47(44)49)32-18-15-21-34(30-32)53-40-26-13-10-22-35(40)36-28-29-42-43(46(36)53)38-24-11-14-27-41(38)52(42)33-19-7-4-8-20-33/h3-30H,1-2H3
InChIKeySPUNIBVDOOXISJ-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

Analyze 12-[3-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole with MolForge

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Related Compounds

5-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 130333781
12-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 130334084
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-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 130334179
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
5-[2-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 130334038
9,9-dimethyl-18-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635762
5-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 130333683
5-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 169014315
12-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 169014428
5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 139496723
12-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 162362960

Frequently Asked Questions

What is the IUPAC name of 12-[3-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole?
The IUPAC name of 12-[3-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole (CID 130333583) is 12-[3-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole.
What is the SMILES notation for 12-[3-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole?
The canonical SMILES for 12-[3-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole is CC1(C)c2ccccc2-c2c(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c54)c3)nc21.
What is the InChIKey of 12-[3-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole?
The InChIKey is SPUNIBVDOOXISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4/c1-49(2)39-25-12-9-23-37(39)44-45(31-16-5-3-6-17-31)50-48(51-47(44)49)32-18-15-21-34(30-32)53-40-26-13-10-22-35(40)36-28-29-42-43(46(36)53)38-24-11-14-27-41(38)52(42)33-19-7-4-8-20-33/h3-30H,1-2H3.
What are the key properties of 12-[3-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole?
12-[3-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]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 12-[3-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole is sourced from PubChem (CID 130333583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).