2-phenyl-5-(4-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-8-yl)pyrimido[5,4-b]indole

C40H23N3O — CID 169060798

IUPAC2-phenyl-5-(4-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-8-yl)pyrimido[5,4-b]indole
SMILESc1ccc(-c2ncc3c(n2)c2ccccc2n3-c2ccc3c(c2)c2c(-c4ccccc4)ccc4oc5cccc3c5c42)cc1
InChIInChI=1S/C40H23N3O/c1-3-10-24(11-4-1)27-20-21-35-38-36(27)31-22-26(18-19-28(31)29-15-9-17-34(44-35)37(29)38)43-32-16-8-7-14-30(32)39-33(43)23-41-40(42-39)25-12-5-2-6-13-25/h1-23H
InChIKeyVWRXFYMMBBAQLY-UHFFFAOYSA-N
MW561.64 g/mol
LogP10.55
Rot. Bonds3

About 2-phenyl-5-(4-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-8-yl)pyrimido[5,4-b]indole

2-phenyl-5-(4-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-8-yl)pyrimido[5,4-b]indole (PubChem CID 169060798) has the molecular formula C40H23N3O and a molecular weight of 561.64 g/mol. Its IUPAC name is 2-phenyl-5-(4-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-8-yl)pyrimido[5,4-b]indole.

Molecular Properties

Compound Name2-phenyl-5-(4-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-8-yl)pyrimido[5,4-b]indole
PubChem CID169060798
Molecular FormulaC40H23N3O
Molecular Weight561.64 g/mol
Exact Mass561.18
IUPAC Name2-phenyl-5-(4-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-8-yl)pyrimido[5,4-b]indole
SMILESc1ccc(-c2ncc3c(n2)c2ccccc2n3-c2ccc3c(c2)c2c(-c4ccccc4)ccc4oc5cccc3c5c42)cc1
InChIInChI=1S/C40H23N3O/c1-3-10-24(11-4-1)27-20-21-35-38-36(27)31-22-26(18-19-28(31)29-15-9-17-34(44-35)37(29)38)43-32-16-8-7-14-30(32)39-33(43)23-41-40(42-39)25-12-5-2-6-13-25/h1-23H
InChIKeyVWRXFYMMBBAQLY-UHFFFAOYSA-N
XLogP10.55
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-phenyl-5-(4-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-8-yl)pyrimido[5,4-b]indole with MolForge

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Related Compounds

11-phenyl-12-(4-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-8-yl)indolo[2,3-a]carbazole
CID 169060526
9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole
CID 146664768
19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
CID 176917131
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[9-(4-phenylphenyl)dibenzofuran-3-yl]carbazole
CID 170081092
19-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
CID 176917192
8-(8-carbazol-9-yldibenzofuran-1-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 148990639
14-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-phenyl-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12(17),13,15,18(23),19,21-dodecaene
CID 158972416
9-[3-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 146266717
9-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole
CID 166953309
9-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-b][1]benzofuran-9-yl]carbazole
CID 165057427
12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 146491123
4-phenyl-9-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 146337627

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(4-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-8-yl)pyrimido[5,4-b]indole?
The IUPAC name of 2-phenyl-5-(4-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-8-yl)pyrimido[5,4-b]indole (CID 169060798) is 2-phenyl-5-(4-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-8-yl)pyrimido[5,4-b]indole.
What is the SMILES notation for 2-phenyl-5-(4-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-8-yl)pyrimido[5,4-b]indole?
The canonical SMILES for 2-phenyl-5-(4-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-8-yl)pyrimido[5,4-b]indole is c1ccc(-c2ncc3c(n2)c2ccccc2n3-c2ccc3c(c2)c2c(-c4ccccc4)ccc4oc5cccc3c5c42)cc1.
What is the InChIKey of 2-phenyl-5-(4-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-8-yl)pyrimido[5,4-b]indole?
The InChIKey is VWRXFYMMBBAQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3O/c1-3-10-24(11-4-1)27-20-21-35-38-36(27)31-22-26(18-19-28(31)29-15-9-17-34(44-35)37(29)38)43-32-16-8-7-14-30(32)39-33(43)23-41-40(42-39)25-12-5-2-6-13-25/h1-23H.
What are the key properties of 2-phenyl-5-(4-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-8-yl)pyrimido[5,4-b]indole?
2-phenyl-5-(4-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-8-yl)pyrimido[5,4-b]indole has a molecular weight of 561.64 g/mol, XLogP of 10.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(4-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-8-yl)pyrimido[5,4-b]indole is sourced from PubChem (CID 169060798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).