3-phenyl-9-[2-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)pyrimidin-4-yl]pyrrolo[3,2-b]carbazole

C44H28N6 — CID 90091165

IUPAC3-phenyl-9-[2-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)pyrimidin-4-yl]pyrrolo[3,2-b]carbazole
SMILESc1ccc(-n2ccc3cc4c(cc32)c2ccccc2n4-c2ccnc(-n3c4ccccc4c4cc5c(ccn5-c5ccccc5)cc43)n2)cc1
InChIInChI=1S/C44H28N6/c1-3-11-31(12-4-1)47-23-20-29-25-41-35(27-39(29)47)33-15-7-9-17-37(33)49(41)43-19-22-45-44(46-43)50-38-18-10-8-16-34(38)36-28-40-30(26-42(36)50)21-24-48(40)32-13-5-2-6-14-32/h1-28H
InChIKeyDTMIHDHAJHACDM-UHFFFAOYSA-N
MW640.75 g/mol
LogP10.56
Rot. Bonds4

About 3-phenyl-9-[2-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)pyrimidin-4-yl]pyrrolo[3,2-b]carbazole

3-phenyl-9-[2-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)pyrimidin-4-yl]pyrrolo[3,2-b]carbazole (PubChem CID 90091165) has the molecular formula C44H28N6 and a molecular weight of 640.75 g/mol. Its IUPAC name is 3-phenyl-9-[2-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)pyrimidin-4-yl]pyrrolo[3,2-b]carbazole.

Molecular Properties

Compound Name3-phenyl-9-[2-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)pyrimidin-4-yl]pyrrolo[3,2-b]carbazole
PubChem CID90091165
Molecular FormulaC44H28N6
Molecular Weight640.75 g/mol
Exact Mass640.24
IUPAC Name3-phenyl-9-[2-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)pyrimidin-4-yl]pyrrolo[3,2-b]carbazole
SMILESc1ccc(-n2ccc3cc4c(cc32)c2ccccc2n4-c2ccnc(-n3c4ccccc4c4cc5c(ccn5-c5ccccc5)cc43)n2)cc1
InChIInChI=1S/C44H28N6/c1-3-11-31(12-4-1)47-23-20-29-25-41-35(27-39(29)47)33-15-7-9-17-37(33)49(41)43-19-22-45-44(46-43)50-38-18-10-8-16-34(38)36-28-40-30(26-42(36)50)21-24-48(40)32-13-5-2-6-14-32/h1-28H
InChIKeyDTMIHDHAJHACDM-UHFFFAOYSA-N
XLogP10.56
TPSA45.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-phenyl-9-[6-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)pyrimidin-4-yl]pyrrolo[3,2-b]carbazole
CID 90091160
18-phenyl-10-(2-phenylpyrimidin-4-yl)-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene
CID 90222807
3-phenyl-9-quinazolin-2-ylpyrrolo[3,2-b]carbazole
CID 90062396
1-phenyl-9-quinazolin-2-ylpyrrolo[2,3-b]carbazole
CID 90062529
18-phenyl-10-(5-phenylpyrimidin-2-yl)-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene
CID 90222785
18-phenyl-10-quinolin-2-yl-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene
CID 90222786
1-phenyl-9-pyrido[4,3-d]pyrimidin-2-ylpyrrolo[2,3-b]carbazole
CID 90062530
10-(4-carbazol-9-ylphenyl)-18-phenyl-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene
CID 90222800
16-phenyl-10-(4-pyridin-3-yl-2-pyridinyl)-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene
CID 90223541
3-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)aniline
CID 90062777
9-(3-carbazol-9-ylphenyl)-1-phenylpyrrolo[2,3-b]carbazole
CID 118315081
3-phenyl-9-[4-(3-phenylcarbazol-9-yl)phenyl]pyrrolo[3,2-b]carbazole
CID 118315232

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-9-[2-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)pyrimidin-4-yl]pyrrolo[3,2-b]carbazole?
The IUPAC name of 3-phenyl-9-[2-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)pyrimidin-4-yl]pyrrolo[3,2-b]carbazole (CID 90091165) is 3-phenyl-9-[2-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)pyrimidin-4-yl]pyrrolo[3,2-b]carbazole.
What is the SMILES notation for 3-phenyl-9-[2-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)pyrimidin-4-yl]pyrrolo[3,2-b]carbazole?
The canonical SMILES for 3-phenyl-9-[2-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)pyrimidin-4-yl]pyrrolo[3,2-b]carbazole is c1ccc(-n2ccc3cc4c(cc32)c2ccccc2n4-c2ccnc(-n3c4ccccc4c4cc5c(ccn5-c5ccccc5)cc43)n2)cc1.
What is the InChIKey of 3-phenyl-9-[2-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)pyrimidin-4-yl]pyrrolo[3,2-b]carbazole?
The InChIKey is DTMIHDHAJHACDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N6/c1-3-11-31(12-4-1)47-23-20-29-25-41-35(27-39(29)47)33-15-7-9-17-37(33)49(41)43-19-22-45-44(46-43)50-38-18-10-8-16-34(38)36-28-40-30(26-42(36)50)21-24-48(40)32-13-5-2-6-14-32/h1-28H.
What are the key properties of 3-phenyl-9-[2-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)pyrimidin-4-yl]pyrrolo[3,2-b]carbazole?
3-phenyl-9-[2-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)pyrimidin-4-yl]pyrrolo[3,2-b]carbazole has a molecular weight of 640.75 g/mol, XLogP of 10.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-9-[2-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)pyrimidin-4-yl]pyrrolo[3,2-b]carbazole is sourced from PubChem (CID 90091165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).