(3R,5S)-23-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,23-diazahexacyclo[14.7.0.02,8.03,5.010,15.017,22]tricosa-1(16),2(8),6,10,12,14,17,19,21-nonaene

C49H34N4 — CID 155205851

IUPAC(3R,5S)-23-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,23-diazahexacyclo[14.7.0.02,8.03,5.010,15.017,22]tricosa-1(16),2(8),6,10,12,14,17,19,21-nonaene
SMILESC1=C[C@@H]2C[C@H]2C2=C1N(c1ccccc1)c1ccccc1-c1c2n(-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c2ccccc12
InChIInChI=1S/C49H34N4/c1-4-15-32(16-5-1)41-31-42(51-49(50-41)33-17-6-2-7-18-33)35-19-14-22-37(29-35)53-44-26-13-11-24-39(44)46-38-23-10-12-25-43(38)52(36-20-8-3-9-21-36)45-28-27-34-30-40(34)47(45)48(46)53/h1-29,31,34,40H,30H2/t34-,40-/m1/s1
InChIKeySKPPFIAGFCXFQC-QLKHQFKLSA-N
MW678.84 g/mol
LogP12.16
Rot. Bonds5

About (3R,5S)-23-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,23-diazahexacyclo[14.7.0.02,8.03,5.010,15.017,22]tricosa-1(16),2(8),6,10,12,14,17,19,21-nonaene

(3R,5S)-23-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,23-diazahexacyclo[14.7.0.02,8.03,5.010,15.017,22]tricosa-1(16),2(8),6,10,12,14,17,19,21-nonaene (PubChem CID 155205851) has the molecular formula C49H34N4 and a molecular weight of 678.84 g/mol. Its IUPAC name is (3R,5S)-23-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,23-diazahexacyclo[14.7.0.02,8.03,5.010,15.017,22]tricosa-1(16),2(8),6,10,12,14,17,19,21-nonaene.

Molecular Properties

Compound Name(3R,5S)-23-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,23-diazahexacyclo[14.7.0.02,8.03,5.010,15.017,22]tricosa-1(16),2(8),6,10,12,14,17,19,21-nonaene
PubChem CID155205851
Molecular FormulaC49H34N4
Molecular Weight678.84 g/mol
Exact Mass678.28
IUPAC Name(3R,5S)-23-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,23-diazahexacyclo[14.7.0.02,8.03,5.010,15.017,22]tricosa-1(16),2(8),6,10,12,14,17,19,21-nonaene
SMILESC1=C[C@@H]2C[C@H]2C2=C1N(c1ccccc1)c1ccccc1-c1c2n(-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c2ccccc12
InChIInChI=1S/C49H34N4/c1-4-15-32(16-5-1)41-31-42(51-49(50-41)33-17-6-2-7-18-33)35-19-14-22-37(29-35)53-44-26-13-11-24-39(44)46-38-23-10-12-25-43(38)52(36-20-8-3-9-21-36)45-28-27-34-30-40(34)47(45)48(46)53/h1-29,31,34,40H,30H2/t34-,40-/m1/s1
InChIKeySKPPFIAGFCXFQC-QLKHQFKLSA-N
XLogP12.16
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,5S)-23-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,23-diazahexacyclo[14.7.0.02,8.03,5.010,15.017,22]tricosa-1(16),2(8),6,10,12,14,17,19,21-nonaene with MolForge

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Related Compounds

22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-[3-[4-[4-phenyl-6-[3-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)phenyl]pyrimidin-2-yl]phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 166980103
22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 129254760
8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 118181249
22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 158107047
8,22-diphenyl-18-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene
CID 129207740
22-(3,5-diphenylphenyl)-8-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(3,5-diphenylphenyl)-8-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(3,5-diphenylphenyl)-8-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(3,5-diphenylphenyl)-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(3,5-diphenylphenyl)-8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(3,5-diphenylphenyl)-8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(3,5-diphenylphenyl)-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(3,5-diphenylphenyl)-8-(4-phenylquinazolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 159696531
8-[3-[6-(3-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 118685472
8-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 163903393
8-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-22-(3-quinolin-2-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-22-(3-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 160645500
8-(3,5-diphenylphenyl)-22-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(3,5-diphenylphenyl)-22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(3,5-diphenylphenyl)-22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 161124224
8-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-22-phenyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 155382231
12-(3,5-diphenylphenyl)-8,22-diphenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene;8,22-diphenyl-12-(2-phenylpyrimidin-4-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene;12-(2,6-diphenylpyrimidin-4-yl)-8,22-diphenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene;12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,22-diphenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,22-diphenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,22-diphenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,22-diphenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,22-diphenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene
CID 162211209

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-23-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,23-diazahexacyclo[14.7.0.02,8.03,5.010,15.017,22]tricosa-1(16),2(8),6,10,12,14,17,19,21-nonaene?
The IUPAC name of (3R,5S)-23-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,23-diazahexacyclo[14.7.0.02,8.03,5.010,15.017,22]tricosa-1(16),2(8),6,10,12,14,17,19,21-nonaene (CID 155205851) is (3R,5S)-23-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,23-diazahexacyclo[14.7.0.02,8.03,5.010,15.017,22]tricosa-1(16),2(8),6,10,12,14,17,19,21-nonaene.
What is the SMILES notation for (3R,5S)-23-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,23-diazahexacyclo[14.7.0.02,8.03,5.010,15.017,22]tricosa-1(16),2(8),6,10,12,14,17,19,21-nonaene?
The canonical SMILES for (3R,5S)-23-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,23-diazahexacyclo[14.7.0.02,8.03,5.010,15.017,22]tricosa-1(16),2(8),6,10,12,14,17,19,21-nonaene is C1=C[C@@H]2C[C@H]2C2=C1N(c1ccccc1)c1ccccc1-c1c2n(-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c2ccccc12.
What is the InChIKey of (3R,5S)-23-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,23-diazahexacyclo[14.7.0.02,8.03,5.010,15.017,22]tricosa-1(16),2(8),6,10,12,14,17,19,21-nonaene?
The InChIKey is SKPPFIAGFCXFQC-QLKHQFKLSA-N. The full InChI is InChI=1S/C49H34N4/c1-4-15-32(16-5-1)41-31-42(51-49(50-41)33-17-6-2-7-18-33)35-19-14-22-37(29-35)53-44-26-13-11-24-39(44)46-38-23-10-12-25-43(38)52(36-20-8-3-9-21-36)45-28-27-34-30-40(34)47(45)48(46)53/h1-29,31,34,40H,30H2/t34-,40-/m1/s1.
What are the key properties of (3R,5S)-23-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,23-diazahexacyclo[14.7.0.02,8.03,5.010,15.017,22]tricosa-1(16),2(8),6,10,12,14,17,19,21-nonaene?
(3R,5S)-23-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,23-diazahexacyclo[14.7.0.02,8.03,5.010,15.017,22]tricosa-1(16),2(8),6,10,12,14,17,19,21-nonaene has a molecular weight of 678.84 g/mol, XLogP of 12.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-23-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,23-diazahexacyclo[14.7.0.02,8.03,5.010,15.017,22]tricosa-1(16),2(8),6,10,12,14,17,19,21-nonaene is sourced from PubChem (CID 155205851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).