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

C56H35N3 — CID 163935703

IUPAC14-[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
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc(-n5c6cc7c8ccccc8c8ccccc8c7cc6c6ccc7ccccc7c65)cc4)n3)cc2)cc1
InChIInChI=1S/C56H35N3/c1-3-13-36(14-4-1)37-23-25-41(26-24-37)56-57-52(39-16-5-2-6-17-39)35-53(58-56)40-27-30-42(31-28-40)59-54-34-50-47-22-12-10-20-45(47)44-19-9-11-21-46(44)49(50)33-51(54)48-32-29-38-15-7-8-18-43(38)55(48)59/h1-35H
InChIKeyRMPQCPLXUPFREO-UHFFFAOYSA-N
MW749.92 g/mol
LogP14.85
Rot. Bonds5

About 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

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 (PubChem CID 163935703) has the molecular formula C56H35N3 and a molecular weight of 749.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-[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
PubChem CID163935703
Molecular FormulaC56H35N3
Molecular Weight749.92 g/mol
Exact Mass749.28
IUPAC Name14-[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
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc(-n5c6cc7c8ccccc8c8ccccc8c7cc6c6ccc7ccccc7c65)cc4)n3)cc2)cc1
InChIInChI=1S/C56H35N3/c1-3-13-36(14-4-1)37-23-25-41(26-24-37)56-57-52(39-16-5-2-6-17-39)35-53(58-56)40-27-30-42(31-28-40)59-54-34-50-47-22-12-10-20-45(47)44-19-9-11-21-46(44)49(50)33-51(54)48-32-29-38-15-7-8-18-43(38)55(48)59/h1-35H
InChIKeyRMPQCPLXUPFREO-UHFFFAOYSA-N
XLogP14.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.92
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15,18-diphenyl-5,15,18-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene;5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-15,18-diphenyl-5,15,18-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
CID 159556632
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
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
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
11-[4-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole
CID 167032232
11-[4-(4-chrysen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole
CID 170109348
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
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-23-(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 121324847
12-(3-phenylphenyl)-11-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385286
11-(4-phenylphenyl)-12-[2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole
CID 174179607
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene
CID 163838066

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc(-n5c6cc7c8ccccc8c8ccccc8c7cc6c6ccc7ccccc7c65)cc4)n3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is RMPQCPLXUPFREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N3/c1-3-13-36(14-4-1)37-23-25-41(26-24-37)56-57-52(39-16-5-2-6-17-39)35-53(58-56)40-27-30-42(31-28-40)59-54-34-50-47-22-12-10-20-45(47)44-19-9-11-21-46(44)49(50)33-51(54)48-32-29-38-15-7-8-18-43(38)55(48)59/h1-35H.
What are the key properties of 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?
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 has a molecular weight of 749.92 g/mol, XLogP of 14.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163935703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).