6-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene

C46H29N3 — CID 87414620

IUPAC6-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c5c6ccccc6c6ccc7ccccc7c6c5n(-c5ccccc5)c4c3)n2)cc1
InChIInChI=1S/C46H29N3/c1-4-15-31(16-5-1)40-29-41(32-17-6-2-7-18-32)48-46(47-40)33-25-27-39-42(28-33)49(34-19-8-3-9-20-34)45-43-35-21-11-10-14-30(35)24-26-38(43)36-22-12-13-23-37(36)44(39)45/h1-29H
InChIKeyOHBPSPZKMMEFSY-UHFFFAOYSA-N
MW623.76 g/mol
LogP12.03
Rot. Bonds4

About 6-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene

6-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 87414620) has the molecular formula C46H29N3 and a molecular weight of 623.76 g/mol. Its IUPAC name is 6-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name6-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene
PubChem CID87414620
Molecular FormulaC46H29N3
Molecular Weight623.76 g/mol
Exact Mass623.24
IUPAC Name6-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c5c6ccccc6c6ccc7ccccc7c6c5n(-c5ccccc5)c4c3)n2)cc1
InChIInChI=1S/C46H29N3/c1-4-15-31(16-5-1)40-29-41(32-17-6-2-7-18-32)48-46(47-40)33-25-27-39-42(28-33)49(34-19-8-3-9-20-34)45-43-35-21-11-10-14-30(35)24-26-38(43)36-22-12-13-23-37(36)44(39)45/h1-29H
InChIKeyOHBPSPZKMMEFSY-UHFFFAOYSA-N
XLogP12.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene with MolForge

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Related Compounds

9-[4-(2,6-diphenylpyrimidin-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 140913816
9-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-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 140913879
9-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 118361308
9-[4-(4,6-diphenyl-2-pyridinyl)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-[4-(2,6-diphenylpyrimidin-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-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-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 161311269
9-[4-(2,6-dinaphthalen-2-ylpyrimidin-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 140913960
25-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
CID 126719672
3-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
CID 118361226
9-[4-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 118361318
9-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-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;9-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-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;9-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-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;9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-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 159597238
11-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-3-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-phenyl-6-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]indolo[3,2-c]quinoline
CID 158557808
14-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-14-azaheptacyclo[15.12.0.03,15.04,13.07,12.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24,26,28-tetradecaene
CID 163935703
9-[4-(4,6-diphenyl-2-pyridinyl)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 140913921

Frequently Asked Questions

What is the IUPAC name of 6-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 6-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene (CID 87414620) is 6-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 6-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 6-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c5c6ccccc6c6ccc7ccccc7c6c5n(-c5ccccc5)c4c3)n2)cc1.
What is the InChIKey of 6-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene?
The InChIKey is OHBPSPZKMMEFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3/c1-4-15-31(16-5-1)40-29-41(32-17-6-2-7-18-32)48-46(47-40)33-25-27-39-42(28-33)49(34-19-8-3-9-20-34)45-43-35-21-11-10-14-30(35)24-26-38(43)36-22-12-13-23-37(36)44(39)45/h1-29H.
What are the key properties of 6-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene?
6-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 623.76 g/mol, XLogP of 12.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 87414620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).