12-[3-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)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

C50H33N3 — CID 144942983

IUPAC12-[3-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)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
SMILESC1=C(c2ccc3ccccc3c2)NC(c2cccc(-n3c4ccc5ccccc5c4c4c5ccccc5ccc43)c2)N=C1c1ccc2ccccc2c1
InChIInChI=1S/C50H33N3/c1-3-14-36-28-38(22-20-32(36)10-1)44-31-45(39-23-21-33-11-2-4-15-37(33)29-39)52-50(51-44)40-16-9-17-41(30-40)53-46-26-24-34-12-5-7-18-42(34)48(46)49-43-19-8-6-13-35(43)25-27-47(49)53/h1-31,50-51H
InChIKeyBYANUQLPPZZFQN-UHFFFAOYSA-N
MW675.84 g/mol
LogP12.53
Rot. Bonds4

About 12-[3-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)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

12-[3-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)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 (PubChem CID 144942983) has the molecular formula C50H33N3 and a molecular weight of 675.84 g/mol. Its IUPAC name is 12-[3-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)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.

Molecular Properties

Compound Name12-[3-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)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
PubChem CID144942983
Molecular FormulaC50H33N3
Molecular Weight675.84 g/mol
Exact Mass675.27
IUPAC Name12-[3-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)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
SMILESC1=C(c2ccc3ccccc3c2)NC(c2cccc(-n3c4ccc5ccccc5c4c4c5ccccc5ccc43)c2)N=C1c1ccc2ccccc2c1
InChIInChI=1S/C50H33N3/c1-3-14-36-28-38(22-20-32(36)10-1)44-31-45(39-23-21-33-11-2-4-15-37(33)29-39)52-50(51-44)40-16-9-17-41(30-40)53-46-26-24-34-12-5-7-18-42(34)48(46)49-43-19-8-6-13-35(43)25-27-47(49)53/h1-31,50-51H
InChIKeyBYANUQLPPZZFQN-UHFFFAOYSA-N
XLogP12.53
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.84
LogP ≤ 512.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 12-[3-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)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 with MolForge

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Related Compounds

12-[5-(2-naphthalen-2-yl-4-phenyl-1,2-dihydropyrimidin-6-yl)naphthalen-1-yl]-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 145156331
7-[4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-3-(6-naphthalen-1-ylnaphthalen-2-yl)benzo[c]carbazole
CID 137214923
12-[3-(4-dibenzothiophen-3-yl-1,2-dihydroquinazolin-2-yl)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 118535684
5-[6-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)-7,8-dihydronaphthalen-2-yl]benzo[b]carbazole
CID 166750474
18-[3-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-5-phenyl-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene
CID 118183887
4-(3-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)-1,2-dihydropyrimidine
CID 145302608
12-[3-(2,6-dinaphthalen-2-yl-4-pyridinyl)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 129065199
12-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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 166916168
9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]carbazole
CID 155382380
12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]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 163536905
2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole
CID 149248935
12-[4-(6-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl)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 145156400

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)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?
The IUPAC name of 12-[3-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)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 144942983) is 12-[3-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)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.
What is the SMILES notation for 12-[3-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)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?
The canonical SMILES for 12-[3-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)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 is C1=C(c2ccc3ccccc3c2)NC(c2cccc(-n3c4ccc5ccccc5c4c4c5ccccc5ccc43)c2)N=C1c1ccc2ccccc2c1.
What is the InChIKey of 12-[3-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)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?
The InChIKey is BYANUQLPPZZFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3/c1-3-14-36-28-38(22-20-32(36)10-1)44-31-45(39-23-21-33-11-2-4-15-37(33)29-39)52-50(51-44)40-16-9-17-41(30-40)53-46-26-24-34-12-5-7-18-42(34)48(46)49-43-19-8-6-13-35(43)25-27-47(49)53/h1-31,50-51H.
What are the key properties of 12-[3-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)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?
12-[3-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)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 has a molecular weight of 675.84 g/mol, XLogP of 12.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)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 is sourced from PubChem (CID 144942983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).