9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C58H41N3 — CID 145280624

IUPAC9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESC1=C(c2ccccc2)NC(c2ccc(-c3ccccc3)cc2)NC1c1ccc(-c2cc3c4ccccc4c4c(c5ccccc5n4-c4ccccc4)c3c3ccccc23)cc1
InChIInChI=1S/C58H41N3/c1-4-16-38(17-5-1)39-28-34-43(35-29-39)58-59-52(41-18-6-2-7-19-41)37-53(60-58)42-32-30-40(31-33-42)50-36-51-46-23-11-13-25-48(46)57-56(55(51)47-24-12-10-22-45(47)50)49-26-14-15-27-54(49)61(57)44-20-8-3-9-21-44/h1-37,53,58-60H
InChIKeyOSEOTVYYIDDGQY-UHFFFAOYSA-N
MW779.99 g/mol
LogP14.55
Rot. Bonds6

About 9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 145280624) has the molecular formula C58H41N3 and a molecular weight of 779.99 g/mol. Its IUPAC name is 9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
PubChem CID145280624
Molecular FormulaC58H41N3
Molecular Weight779.99 g/mol
Exact Mass779.33
IUPAC Name9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESC1=C(c2ccccc2)NC(c2ccc(-c3ccccc3)cc2)NC1c1ccc(-c2cc3c4ccccc4c4c(c5ccccc5n4-c4ccccc4)c3c3ccccc23)cc1
InChIInChI=1S/C58H41N3/c1-4-16-38(17-5-1)39-28-34-43(35-29-39)58-59-52(41-18-6-2-7-19-41)37-53(60-58)42-32-30-40(31-33-42)50-36-51-46-23-11-13-25-48(46)57-56(55(51)47-24-12-10-22-45(47)50)49-26-14-15-27-54(49)61(57)44-20-8-3-9-21-44/h1-37,53,58-60H
InChIKeyOSEOTVYYIDDGQY-UHFFFAOYSA-N
XLogP14.55
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.99
LogP ≤ 514.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene with MolForge

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Related Compounds

19-[4-[1-methyl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 166702518
19-phenyl-9-[4-[4-(4-phenylphenyl)phenyl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 140913695
9-[3-(6-naphthalen-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162777
19-phenyl-9-(4-triphenylen-2-ylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162805
9-phenyl-19-[4-[4-phenyl-6-(4-phenylphenyl)-2H-pyridin-1-id-2-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 145280498
9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 140913818
6-[4-[2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]furo[3,2-c]carbazole
CID 118228052
3-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
CID 121466976
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-19-(4-phenylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 166703086
9-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162830
19-[4-(4,6-dinaphthalen-1-yl-2H-pyridin-1-id-2-yl)phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 145280619
19-dibenzofuran-2-yl-9-(4-phenylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135163206

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 145280624) is 9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is C1=C(c2ccccc2)NC(c2ccc(-c3ccccc3)cc2)NC1c1ccc(-c2cc3c4ccccc4c4c(c5ccccc5n4-c4ccccc4)c3c3ccccc23)cc1.
What is the InChIKey of 9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The InChIKey is OSEOTVYYIDDGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41N3/c1-4-16-38(17-5-1)39-28-34-43(35-29-39)58-59-52(41-18-6-2-7-19-41)37-53(60-58)42-32-30-40(31-33-42)50-36-51-46-23-11-13-25-48(46)57-56(55(51)47-24-12-10-22-45(47)50)49-26-14-15-27-54(49)61(57)44-20-8-3-9-21-44/h1-37,53,58-60H.
What are the key properties of 9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 779.99 g/mol, XLogP of 14.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 145280624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).