18-[4-(4-phenyl-1,2-dihydrophenanthro[9,10-d]pyrimidin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene

C50H31N3S — CID 145373913

IUPAC18-[4-(4-phenyl-1,2-dihydrophenanthro[9,10-d]pyrimidin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
SMILESc1ccc(C2=NC(c3ccc(-n4c5ccccc5c5c6c7ccccc7sc6c6ccccc6c54)cc3)Nc3c2c2ccccc2c2ccccc32)cc1
InChIInChI=1S/C50H31N3S/c1-2-14-30(15-3-1)46-45-35-18-6-4-16-33(35)34-17-5-7-19-36(34)47(45)52-50(51-46)31-26-28-32(29-27-31)53-41-24-12-10-22-39(41)43-44-40-23-11-13-25-42(40)54-49(44)38-21-9-8-20-37(38)48(43)53/h1-29,50,52H
InChIKeyCVOFRXPVIVGGRZ-UHFFFAOYSA-N
MW705.89 g/mol
LogP13.57
Rot. Bonds3

About 18-[4-(4-phenyl-1,2-dihydrophenanthro[9,10-d]pyrimidin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene

18-[4-(4-phenyl-1,2-dihydrophenanthro[9,10-d]pyrimidin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene (PubChem CID 145373913) has the molecular formula C50H31N3S and a molecular weight of 705.89 g/mol. Its IUPAC name is 18-[4-(4-phenyl-1,2-dihydrophenanthro[9,10-d]pyrimidin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene.

Molecular Properties

Compound Name18-[4-(4-phenyl-1,2-dihydrophenanthro[9,10-d]pyrimidin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
PubChem CID145373913
Molecular FormulaC50H31N3S
Molecular Weight705.89 g/mol
Exact Mass705.22
IUPAC Name18-[4-(4-phenyl-1,2-dihydrophenanthro[9,10-d]pyrimidin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
SMILESc1ccc(C2=NC(c3ccc(-n4c5ccccc5c5c6c7ccccc7sc6c6ccccc6c54)cc3)Nc3c2c2ccccc2c2ccccc32)cc1
InChIInChI=1S/C50H31N3S/c1-2-14-30(15-3-1)46-45-35-18-6-4-16-33(35)34-17-5-7-19-36(34)47(45)52-50(51-46)31-26-28-32(29-27-31)53-41-24-12-10-22-39(41)43-44-40-23-11-13-25-42(40)54-49(44)38-21-9-8-20-37(38)48(43)53/h1-29,50,52H
InChIKeyCVOFRXPVIVGGRZ-UHFFFAOYSA-N
XLogP13.57
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.89
LogP ≤ 513.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-[4-(4-phenyl-1,2-dihydrophenanthro[9,10-d]pyrimidin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene with MolForge

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Related Compounds

5-[4-[4-(4-phenylphenyl)-1,2-dihydroquinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139307553
12-[4-(4-cyclohexa-1,5-dien-1-yl-1,2-dihydroquinazolin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 163633492
12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130180366
21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18-dithia-21-azaheptacyclo[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 118634947
24-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 145080034
18-(4-phenylphenyl)-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene
CID 134337977
9-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-18,21-dithia-9-azaheptacyclo[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 118635083
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-diphenyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 160719162
2-dibenzothiophen-2-yl-12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 163940278
12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 145085099
18-[4-[[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenyl-1,2-dihydroimidazol-3-yl]methyl]phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 118534530
18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-phenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 161422636

Frequently Asked Questions

What is the IUPAC name of 18-[4-(4-phenyl-1,2-dihydrophenanthro[9,10-d]pyrimidin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?
The IUPAC name of 18-[4-(4-phenyl-1,2-dihydrophenanthro[9,10-d]pyrimidin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene (CID 145373913) is 18-[4-(4-phenyl-1,2-dihydrophenanthro[9,10-d]pyrimidin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene.
What is the SMILES notation for 18-[4-(4-phenyl-1,2-dihydrophenanthro[9,10-d]pyrimidin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?
The canonical SMILES for 18-[4-(4-phenyl-1,2-dihydrophenanthro[9,10-d]pyrimidin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene is c1ccc(C2=NC(c3ccc(-n4c5ccccc5c5c6c7ccccc7sc6c6ccccc6c54)cc3)Nc3c2c2ccccc2c2ccccc32)cc1.
What is the InChIKey of 18-[4-(4-phenyl-1,2-dihydrophenanthro[9,10-d]pyrimidin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?
The InChIKey is CVOFRXPVIVGGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3S/c1-2-14-30(15-3-1)46-45-35-18-6-4-16-33(35)34-17-5-7-19-36(34)47(45)52-50(51-46)31-26-28-32(29-27-31)53-41-24-12-10-22-39(41)43-44-40-23-11-13-25-42(40)54-49(44)38-21-9-8-20-37(38)48(43)53/h1-29,50,52H.
What are the key properties of 18-[4-(4-phenyl-1,2-dihydrophenanthro[9,10-d]pyrimidin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?
18-[4-(4-phenyl-1,2-dihydrophenanthro[9,10-d]pyrimidin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene has a molecular weight of 705.89 g/mol, XLogP of 13.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[4-(4-phenyl-1,2-dihydrophenanthro[9,10-d]pyrimidin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 145373913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).