9,19-bis(2-phenylphenyl)-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

C48H31N — CID 135162758

IUPAC9,19-bis(2-phenylphenyl)-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
SMILESc1ccc(-c2ccccc2-c2cc3c4ccccc4c4c(c5ccccc5n4-c4ccccc4-c4ccccc4)c3c3ccccc23)cc1
InChIInChI=1S/C48H31N/c1-3-17-32(18-4-1)34-21-7-8-23-36(34)42-31-43-38-25-10-12-27-40(38)48-47(46(43)39-26-11-9-24-37(39)42)41-28-14-16-30-45(41)49(48)44-29-15-13-22-35(44)33-19-5-2-6-20-33/h1-31H
InChIKeyJPUCDVWUZWNEOP-UHFFFAOYSA-N
MW621.78 g/mol
LogP13.24
Rot. Bonds4

About 9,19-bis(2-phenylphenyl)-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

9,19-bis(2-phenylphenyl)-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 (PubChem CID 135162758) has the molecular formula C48H31N and a molecular weight of 621.78 g/mol. Its IUPAC name is 9,19-bis(2-phenylphenyl)-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.

Molecular Properties

Compound Name9,19-bis(2-phenylphenyl)-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
PubChem CID135162758
Molecular FormulaC48H31N
Molecular Weight621.78 g/mol
Exact Mass621.25
IUPAC Name9,19-bis(2-phenylphenyl)-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
SMILESc1ccc(-c2ccccc2-c2cc3c4ccccc4c4c(c5ccccc5n4-c4ccccc4-c4ccccc4)c3c3ccccc23)cc1
InChIInChI=1S/C48H31N/c1-3-17-32(18-4-1)34-21-7-8-23-36(34)42-31-43-38-25-10-12-27-40(38)48-47(46(43)39-26-11-9-24-37(39)42)41-28-14-16-30-45(41)49(48)44-29-15-13-22-35(44)33-19-5-2-6-20-33/h1-31H
InChIKeyJPUCDVWUZWNEOP-UHFFFAOYSA-N
XLogP13.24
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9,19-bis(2-phenylphenyl)-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 with MolForge

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Related Compounds

9-(2-phenylphenyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene
CID 129299039
19-phenyl-9-[4-[4-(4-phenylphenyl)phenyl]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 140913695
19-phenyl-9-(4-triphenylen-2-ylphenyl)-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 135162805
19-phenanthren-9-yl-9-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 135162651
12-(2-phenylphenyl)-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359109
9-phenyl-18-(5-phenylnaphthalen-1-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 170180072
5-phenyl-12-[2-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]indolo[3,2-c]carbazole
CID 154590271
9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-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 140913818
12-(2-phenylphenyl)-5-[2-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]indolo[3,2-c]carbazole
CID 176831298
9,14-bis[2-(4-phenylphenyl)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;ethane
CID 177063693
10-phenyl-1,10-diazaoctacyclo[17.12.1.02,7.08,32.09,17.011,16.020,25.026,31]dotriaconta-2,4,6,8,11,13,15,17,19(32),20,22,24,26,28,30-pentadecaene
CID 121446766
27-[3-(2-phenylphenyl)phenyl]-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene
CID 146334640

Frequently Asked Questions

What is the IUPAC name of 9,19-bis(2-phenylphenyl)-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?
The IUPAC name of 9,19-bis(2-phenylphenyl)-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 135162758) is 9,19-bis(2-phenylphenyl)-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.
What is the SMILES notation for 9,19-bis(2-phenylphenyl)-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?
The canonical SMILES for 9,19-bis(2-phenylphenyl)-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 is c1ccc(-c2ccccc2-c2cc3c4ccccc4c4c(c5ccccc5n4-c4ccccc4-c4ccccc4)c3c3ccccc23)cc1.
What is the InChIKey of 9,19-bis(2-phenylphenyl)-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?
The InChIKey is JPUCDVWUZWNEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N/c1-3-17-32(18-4-1)34-21-7-8-23-36(34)42-31-43-38-25-10-12-27-40(38)48-47(46(43)39-26-11-9-24-37(39)42)41-28-14-16-30-45(41)49(48)44-29-15-13-22-35(44)33-19-5-2-6-20-33/h1-31H.
What are the key properties of 9,19-bis(2-phenylphenyl)-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?
9,19-bis(2-phenylphenyl)-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 has a molecular weight of 621.78 g/mol, XLogP of 13.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,19-bis(2-phenylphenyl)-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 is sourced from PubChem (CID 135162758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).