12-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene

C48H33N3 — CID 146360657

IUPAC12-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene
SMILESC1=CC2=CC=C3C(c4c(ccc5ccccc45)N3c3cccc(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3)C2C=C1
InChIInChI=1S/C48H33N3/c1-3-13-32(14-4-1)36-19-11-21-38(29-36)48-49-42(35-17-5-2-6-18-35)31-43(50-48)37-20-12-22-39(30-37)51-44-27-25-33-15-7-9-23-40(33)46(44)47-41-24-10-8-16-34(41)26-28-45(47)51/h1-31,40,46H
InChIKeyPKWBUDKKEBMGOQ-UHFFFAOYSA-N
MW651.81 g/mol
LogP12.10
Rot. Bonds5

About 12-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene

12-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene (PubChem CID 146360657) has the molecular formula C48H33N3 and a molecular weight of 651.81 g/mol. Its IUPAC name is 12-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene.

Molecular Properties

Compound Name12-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene
PubChem CID146360657
Molecular FormulaC48H33N3
Molecular Weight651.81 g/mol
Exact Mass651.27
IUPAC Name12-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene
SMILESC1=CC2=CC=C3C(c4c(ccc5ccccc45)N3c3cccc(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3)C2C=C1
InChIInChI=1S/C48H33N3/c1-3-13-32(14-4-1)36-19-11-21-38(29-36)48-49-42(35-17-5-2-6-18-35)31-43(50-48)37-20-12-22-39(30-37)51-44-27-25-33-15-7-9-23-40(33)46(44)47-41-24-10-8-16-34(41)26-28-45(47)51/h1-31,40,46H
InChIKeyPKWBUDKKEBMGOQ-UHFFFAOYSA-N
XLogP12.10
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene with MolForge

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Related Compounds

12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene
CID 146360685
2-(6-phenylnaphthalen-2-yl)-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidine
CID 170219577
22-dibenzothiophen-2-yl-9-phenyl-8,22,30-triazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7,9,11(30),12,14,16(29),17(28),18,20,23,25-pentadecaene
CID 138602769
12-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 122551002
2,4-bis(3-phenylphenyl)-6-[3-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154614371
2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 163413584
2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine;bis(2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine);2-[3-[4-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163499320
9-[3-[4-[2-[3-(3-phenylphenyl)phenyl]-6-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]carbazole;9-[3-[4-[4-[3-(3-phenylphenyl)phenyl]-6-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]pyrimidin-2-yl]phenyl]phenyl]carbazole;9-[3-[4-[4-[3-(3-phenylphenyl)phenyl]-6-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 159741626
9-[3-[4-[3-(3-phenylphenyl)phenyl]-6-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazole;9-[3-[2-[3-(3-phenylphenyl)phenyl]-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidin-4-yl]phenyl]carbazole;9-[3-[4-[3-(3-phenylphenyl)phenyl]-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 161143543
2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine;4-(4-naphthalen-1-ylphenyl)-6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidine;4-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]-6-(3-phenylphenyl)pyrimidine
CID 159564441
9-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4,4a-dihydronaphthalen-1-yl]carbazole
CID 174274626
2-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 165105131

Frequently Asked Questions

What is the IUPAC name of 12-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene?
The IUPAC name of 12-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene (CID 146360657) is 12-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene.
What is the SMILES notation for 12-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene?
The canonical SMILES for 12-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene is C1=CC2=CC=C3C(c4c(ccc5ccccc45)N3c3cccc(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3)C2C=C1.
What is the InChIKey of 12-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene?
The InChIKey is PKWBUDKKEBMGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3/c1-3-13-32(14-4-1)36-19-11-21-38(29-36)48-49-42(35-17-5-2-6-18-35)31-43(50-48)37-20-12-22-39(30-37)51-44-27-25-33-15-7-9-23-40(33)46(44)47-41-24-10-8-16-34(41)26-28-45(47)51/h1-31,40,46H.
What are the key properties of 12-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene?
12-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene has a molecular weight of 651.81 g/mol, XLogP of 12.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene is sourced from PubChem (CID 146360657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).