9,14-bis[2,4,6-trimethyl-3-(1,7-naphthyridin-5-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C52H40N6 — CID 135252824

IUPAC9,14-bis[2,4,6-trimethyl-3-(1,7-naphthyridin-5-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCc1cc(C)c(-n2c3ccccc3c3c4c5ccccc5n(-c5c(C)cc(C)c(-c6cncc7ncccc67)c5C)c4ccc32)c(C)c1-c1cncc2ncccc12
InChIInChI=1S/C52H40N6/c1-29-23-31(3)51(33(5)47(29)39-25-53-27-41-35(39)15-11-21-55-41)57-43-17-9-7-13-37(43)49-45(57)19-20-46-50(49)38-14-8-10-18-44(38)58(46)52-32(4)24-30(2)48(34(52)6)40-26-54-28-42-36(40)16-12-22-56-42/h7-28H,1-6H3
InChIKeyUXYQODLZQANYBW-UHFFFAOYSA-N
MW748.93 g/mol
LogP12.95
Rot. Bonds4

About 9,14-bis[2,4,6-trimethyl-3-(1,7-naphthyridin-5-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9,14-bis[2,4,6-trimethyl-3-(1,7-naphthyridin-5-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 135252824) has the molecular formula C52H40N6 and a molecular weight of 748.93 g/mol. Its IUPAC name is 9,14-bis[2,4,6-trimethyl-3-(1,7-naphthyridin-5-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name9,14-bis[2,4,6-trimethyl-3-(1,7-naphthyridin-5-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID135252824
Molecular FormulaC52H40N6
Molecular Weight748.93 g/mol
Exact Mass748.33
IUPAC Name9,14-bis[2,4,6-trimethyl-3-(1,7-naphthyridin-5-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCc1cc(C)c(-n2c3ccccc3c3c4c5ccccc5n(-c5c(C)cc(C)c(-c6cncc7ncccc67)c5C)c4ccc32)c(C)c1-c1cncc2ncccc12
InChIInChI=1S/C52H40N6/c1-29-23-31(3)51(33(5)47(29)39-25-53-27-41-35(39)15-11-21-55-41)57-43-17-9-7-13-37(43)49-45(57)19-20-46-50(49)38-14-8-10-18-44(38)58(46)52-32(4)24-30(2)48(34(52)6)40-26-54-28-42-36(40)16-12-22-56-42/h7-28H,1-6H3
InChIKeyUXYQODLZQANYBW-UHFFFAOYSA-N
XLogP12.95
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.93
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9,14-bis[2,4,6-trimethyl-3-(1,7-naphthyridin-5-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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Related Compounds

9,14-bis[4-[4-(1,7-naphthyridin-5-yl)phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 130355074
3-phenyl-9-[2,4,6-trimethyl-3-(4-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 130353291
5,12-bis(3,5-dimethyl-4-pyrazino[2,3-b]pyrazin-3-ylphenyl)indolo[3,2-c]carbazole
CID 130353549
5,12-bis[2,3,5,6-tetramethyl-4-[4-(2,3,5,6-tetramethylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[3,2-c]carbazole
CID 130353539
9-phenyl-14-pyrimidin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 58038360
9-[3-[4-(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]-2,4,6-trimethylphenyl]-3-methoxycarbazole
CID 130354687
9-[3-[4-(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]-2,4,6-trimethylphenyl]-3-phenylcarbazole
CID 130353572
5-phenyl-8-[2,4,6-trimethyl-3-(2-phenylimidazol-1-yl)phenyl]pyrido[3,2-b]indole
CID 140820363
9-[3-(3-carbazol-9-ylphenyl)phenyl]-14-phenyl-4,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 146973645
2-[3-[14-[3,5-bis(1,3-oxazol-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-5-(1,3-oxazol-2-yl)phenyl]-1,3-oxazole
CID 135252833
9-phenyl-14-[10-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)anthracen-9-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170394033
9-phenyl-14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 58038408

Frequently Asked Questions

What is the IUPAC name of 9,14-bis[2,4,6-trimethyl-3-(1,7-naphthyridin-5-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 9,14-bis[2,4,6-trimethyl-3-(1,7-naphthyridin-5-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 135252824) is 9,14-bis[2,4,6-trimethyl-3-(1,7-naphthyridin-5-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 9,14-bis[2,4,6-trimethyl-3-(1,7-naphthyridin-5-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 9,14-bis[2,4,6-trimethyl-3-(1,7-naphthyridin-5-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is Cc1cc(C)c(-n2c3ccccc3c3c4c5ccccc5n(-c5c(C)cc(C)c(-c6cncc7ncccc67)c5C)c4ccc32)c(C)c1-c1cncc2ncccc12.
What is the InChIKey of 9,14-bis[2,4,6-trimethyl-3-(1,7-naphthyridin-5-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is UXYQODLZQANYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N6/c1-29-23-31(3)51(33(5)47(29)39-25-53-27-41-35(39)15-11-21-55-41)57-43-17-9-7-13-37(43)49-45(57)19-20-46-50(49)38-14-8-10-18-44(38)58(46)52-32(4)24-30(2)48(34(52)6)40-26-54-28-42-36(40)16-12-22-56-42/h7-28H,1-6H3.
What are the key properties of 9,14-bis[2,4,6-trimethyl-3-(1,7-naphthyridin-5-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
9,14-bis[2,4,6-trimethyl-3-(1,7-naphthyridin-5-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 748.93 g/mol, XLogP of 12.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-bis[2,4,6-trimethyl-3-(1,7-naphthyridin-5-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 135252824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).