4-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-2,9-diphenylpyrimido[4,5-b]indole

C41H29N3 — CID 118229686

IUPAC4-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-2,9-diphenylpyrimido[4,5-b]indole
SMILESC=Cc1c(/C=C\C)c2ccc(-c3nc(-c4ccccc4)nc4c3c3ccccc3n4-c3ccccc3)cc2c2ccccc12
InChIInChI=1S/C41H29N3/c1-3-15-31-30(4-2)32-20-11-12-21-33(32)36-26-28(24-25-34(31)36)39-38-35-22-13-14-23-37(35)44(29-18-9-6-10-19-29)41(38)43-40(42-39)27-16-7-5-8-17-27/h3-26H,2H2,1H3/b15-3-
InChIKeyMVJNJKBGHXETTP-CQPUUCJISA-N
MW563.70 g/mol
LogP10.89
Rot. Bonds5

About 4-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-2,9-diphenylpyrimido[4,5-b]indole

4-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-2,9-diphenylpyrimido[4,5-b]indole (PubChem CID 118229686) has the molecular formula C41H29N3 and a molecular weight of 563.70 g/mol. Its IUPAC name is 4-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-2,9-diphenylpyrimido[4,5-b]indole.

Molecular Properties

Compound Name4-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-2,9-diphenylpyrimido[4,5-b]indole
PubChem CID118229686
Molecular FormulaC41H29N3
Molecular Weight563.70 g/mol
Exact Mass563.24
IUPAC Name4-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-2,9-diphenylpyrimido[4,5-b]indole
SMILESC=Cc1c(/C=C\C)c2ccc(-c3nc(-c4ccccc4)nc4c3c3ccccc3n4-c3ccccc3)cc2c2ccccc12
InChIInChI=1S/C41H29N3/c1-3-15-31-30(4-2)32-20-11-12-21-33(32)36-26-28(24-25-34(31)36)39-38-35-22-13-14-23-37(35)44(29-18-9-6-10-19-29)41(38)43-40(42-39)27-16-7-5-8-17-27/h3-26H,2H2,1H3/b15-3-
InChIKeyMVJNJKBGHXETTP-CQPUUCJISA-N
XLogP10.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-phenyl-2-(9-phenylcarbazol-3-yl)-4-(3-phenylphenyl)pyrimido[4,5-b]indole
CID 118232378
12-[4-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]phenyl]-11-phenylindolo[2,3-a]carbazole
CID 144788021
4-(3-carbazol-9-ylphenyl)-9-phenyl-2-(9-phenylcarbazol-2-yl)pyrimido[4,5-b]indole
CID 118232381
4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,9-diphenylpyrimido[4,5-b]indole
CID 122628951
2-(3-carbazol-9-ylphenyl)-9-phenyl-4-(9-phenylcarbazol-3-yl)pyrimido[4,5-b]indole;2-carbazol-9-yl-9-phenyl-4-[9-(3-phenylphenyl)carbazol-3-yl]pyrimido[4,5-b]indole;2-carbazol-9-yl-9-phenyl-4-[9-(4-phenylphenyl)carbazol-3-yl]pyrimido[4,5-b]indole
CID 159842963
4,9-diphenyl-2-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]pyrimido[4,5-b]indole
CID 122628977
2-[3-(3-carbazol-9-ylphenyl)phenyl]-4,9-diphenylpyrimido[4,5-b]indole
CID 154010743
4-(3-dibenzofuran-4-ylphenyl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylpyrimido[4,5-b]indole
CID 154010794
4,9-diphenyl-2-[3-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]pyrimido[4,5-b]indole
CID 122628960
17,19-diphenyl-10-(9-phenylcarbazol-3-yl)-14,16,18-triazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene
CID 121385989
11-phenyl-8-(2,4,9-triphenylpyrimido[4,5-b]indol-6-yl)benzo[a]carbazole;7-phenyl-10-(2,4,9-triphenylpyrimido[4,5-b]indol-6-yl)benzo[c]carbazole;2,4,9-triphenyl-6-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole
CID 158505849
3-[9-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]carbazol-3-yl]-9-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]carbazole
CID 88559482

Frequently Asked Questions

What is the IUPAC name of 4-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-2,9-diphenylpyrimido[4,5-b]indole?
The IUPAC name of 4-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-2,9-diphenylpyrimido[4,5-b]indole (CID 118229686) is 4-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-2,9-diphenylpyrimido[4,5-b]indole.
What is the SMILES notation for 4-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-2,9-diphenylpyrimido[4,5-b]indole?
The canonical SMILES for 4-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-2,9-diphenylpyrimido[4,5-b]indole is C=Cc1c(/C=C\C)c2ccc(-c3nc(-c4ccccc4)nc4c3c3ccccc3n4-c3ccccc3)cc2c2ccccc12.
What is the InChIKey of 4-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-2,9-diphenylpyrimido[4,5-b]indole?
The InChIKey is MVJNJKBGHXETTP-CQPUUCJISA-N. The full InChI is InChI=1S/C41H29N3/c1-3-15-31-30(4-2)32-20-11-12-21-33(32)36-26-28(24-25-34(31)36)39-38-35-22-13-14-23-37(35)44(29-18-9-6-10-19-29)41(38)43-40(42-39)27-16-7-5-8-17-27/h3-26H,2H2,1H3/b15-3-.
What are the key properties of 4-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-2,9-diphenylpyrimido[4,5-b]indole?
4-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-2,9-diphenylpyrimido[4,5-b]indole has a molecular weight of 563.70 g/mol, XLogP of 10.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-2,9-diphenylpyrimido[4,5-b]indole is sourced from PubChem (CID 118229686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).