7-(phenanthren-2-ylmethyl)-5-phenylpyrimido[5,4-b]indole

C31H21N3 — CID 163770167

IUPAC7-(phenanthren-2-ylmethyl)-5-phenylpyrimido[5,4-b]indole
SMILESc1ccc(-n2c3cc(Cc4ccc5c(ccc6ccccc65)c4)ccc3c3ncncc32)cc1
InChIInChI=1S/C31H21N3/c1-2-7-25(8-3-1)34-29-18-22(11-15-28(29)31-30(34)19-32-20-33-31)16-21-10-14-27-24(17-21)13-12-23-6-4-5-9-26(23)27/h1-15,17-20H,16H2
InChIKeyOHXAFUDZDYUTLP-UHFFFAOYSA-N
MW435.53 g/mol
LogP7.47
Rot. Bonds3

About 7-(phenanthren-2-ylmethyl)-5-phenylpyrimido[5,4-b]indole

7-(phenanthren-2-ylmethyl)-5-phenylpyrimido[5,4-b]indole (PubChem CID 163770167) has the molecular formula C31H21N3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 7-(phenanthren-2-ylmethyl)-5-phenylpyrimido[5,4-b]indole.

Molecular Properties

Compound Name7-(phenanthren-2-ylmethyl)-5-phenylpyrimido[5,4-b]indole
PubChem CID163770167
Molecular FormulaC31H21N3
Molecular Weight435.53 g/mol
Exact Mass435.17
IUPAC Name7-(phenanthren-2-ylmethyl)-5-phenylpyrimido[5,4-b]indole
SMILESc1ccc(-n2c3cc(Cc4ccc5c(ccc6ccccc65)c4)ccc3c3ncncc32)cc1
InChIInChI=1S/C31H21N3/c1-2-7-25(8-3-1)34-29-18-22(11-15-28(29)31-30(34)19-32-20-33-31)16-21-10-14-27-24(17-21)13-12-23-6-4-5-9-26(23)27/h1-15,17-20H,16H2
InChIKeyOHXAFUDZDYUTLP-UHFFFAOYSA-N
XLogP7.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 57.47
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

8-methyl-5-phenylpyrimido[5,4-b]indole
CID 67094526
4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 118517130
2-benzyl-9-(4-fluorophenyl)carbazole
CID 161167976
8-(2,6-diphenyl-4-pyridinyl)-10-phenyl-3,5,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
CID 118104643
(5-phenylpyrimido[5,4-b]indol-2-yl)boronic acid
CID 164839371
8-[4-[4-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 59653619
1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
CID 170410465
7-(4-carbazol-9-ylphenyl)-5-phenanthren-2-ylindolo[2,3-b]carbazole
CID 134168535
2-(phenanthren-9-ylmethyl)phenanthrene
CID 161235111
14-phenyl-9-(1,3,5-triazin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 122465071
5-(3-carbazol-9-ylphenyl)-11-phenanthren-2-ylindolo[3,2-b]carbazole
CID 134168708
N-chrysen-2-yl-N,9-diphenylcarbazol-3-amine
CID 170138733

Frequently Asked Questions

What is the IUPAC name of 7-(phenanthren-2-ylmethyl)-5-phenylpyrimido[5,4-b]indole?
The IUPAC name of 7-(phenanthren-2-ylmethyl)-5-phenylpyrimido[5,4-b]indole (CID 163770167) is 7-(phenanthren-2-ylmethyl)-5-phenylpyrimido[5,4-b]indole.
What is the SMILES notation for 7-(phenanthren-2-ylmethyl)-5-phenylpyrimido[5,4-b]indole?
The canonical SMILES for 7-(phenanthren-2-ylmethyl)-5-phenylpyrimido[5,4-b]indole is c1ccc(-n2c3cc(Cc4ccc5c(ccc6ccccc65)c4)ccc3c3ncncc32)cc1.
What is the InChIKey of 7-(phenanthren-2-ylmethyl)-5-phenylpyrimido[5,4-b]indole?
The InChIKey is OHXAFUDZDYUTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N3/c1-2-7-25(8-3-1)34-29-18-22(11-15-28(29)31-30(34)19-32-20-33-31)16-21-10-14-27-24(17-21)13-12-23-6-4-5-9-26(23)27/h1-15,17-20H,16H2.
What are the key properties of 7-(phenanthren-2-ylmethyl)-5-phenylpyrimido[5,4-b]indole?
7-(phenanthren-2-ylmethyl)-5-phenylpyrimido[5,4-b]indole has a molecular weight of 435.53 g/mol, XLogP of 7.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(phenanthren-2-ylmethyl)-5-phenylpyrimido[5,4-b]indole is sourced from PubChem (CID 163770167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).