12-(4-phenylphenyl)-20-[3-(4-phenylphenyl)quinoxalin-2-yl]-12,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene

C50H32N4 — CID 164807793

IUPAC12-(4-phenylphenyl)-20-[3-(4-phenylphenyl)quinoxalin-2-yl]-12,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene
SMILESc1ccc(-c2ccc(-c3nc4ccccc4nc3-n3c4cccc5c6ccccc6n(-c6ccc(-c7ccccc7)cc6)c6cccc3c6c54)cc2)cc1
InChIInChI=1S/C50H32N4/c1-3-13-33(14-4-1)35-25-27-37(28-26-35)49-50(52-42-20-9-8-19-41(42)51-49)54-44-22-11-18-40-39-17-7-10-21-43(39)53(45-23-12-24-46(54)48(45)47(40)44)38-31-29-36(30-32-38)34-15-5-2-6-16-34/h1-32H
InChIKeyFDACZTPWNCNONC-UHFFFAOYSA-N
MW688.83 g/mol
LogP12.82
Rot. Bonds5

About 12-(4-phenylphenyl)-20-[3-(4-phenylphenyl)quinoxalin-2-yl]-12,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene

12-(4-phenylphenyl)-20-[3-(4-phenylphenyl)quinoxalin-2-yl]-12,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene (PubChem CID 164807793) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 12-(4-phenylphenyl)-20-[3-(4-phenylphenyl)quinoxalin-2-yl]-12,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene.

Molecular Properties

Compound Name12-(4-phenylphenyl)-20-[3-(4-phenylphenyl)quinoxalin-2-yl]-12,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene
PubChem CID164807793
Molecular FormulaC50H32N4
Molecular Weight688.83 g/mol
Exact Mass688.26
IUPAC Name12-(4-phenylphenyl)-20-[3-(4-phenylphenyl)quinoxalin-2-yl]-12,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene
SMILESc1ccc(-c2ccc(-c3nc4ccccc4nc3-n3c4cccc5c6ccccc6n(-c6ccc(-c7ccccc7)cc6)c6cccc3c6c54)cc2)cc1
InChIInChI=1S/C50H32N4/c1-3-13-33(14-4-1)35-25-27-37(28-26-35)49-50(52-42-20-9-8-19-41(42)51-49)54-44-22-11-18-40-39-17-7-10-21-43(39)53(45-23-12-24-46(54)48(45)47(40)44)38-31-29-36(30-32-38)34-15-5-2-6-16-34/h1-32H
InChIKeyFDACZTPWNCNONC-UHFFFAOYSA-N
XLogP12.82
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-(4-phenylphenyl)-20-[3-(4-phenylphenyl)quinoxalin-2-yl]-12,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene with MolForge

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Related Compounds

2-phenyl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylquinoxalin-2-yl)carbazole;3-phenyl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylquinoxalin-2-yl)carbazole
CID 157299308
7-[3-(4-phenylphenyl)quinoxalin-2-yl]benzo[c]carbazole
CID 163967651
26-[3-(9-phenylcarbazol-2-yl)quinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 139570657
9-naphthalen-2-yl-14-(3-naphthalen-2-ylquinoxalin-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;triphenyl-[3-[3-(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)quinoxalin-2-yl]phenyl]silane;triphenyl-[4-[3-(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)quinoxalin-2-yl]phenyl]silane
CID 159524824
9,12-diphenyl-16-(3-phenylquinoxalin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;12-phenyl-16-[3-(4-phenylphenyl)quinoxalin-2-yl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;12-phenyl-16-[4-(3-phenylquinoxalin-2-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 163789996
22-(3-phenylquinoxalin-2-yl)-14,22-diazahexacyclo[12.6.1.16,9.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8(13),9,11,15,17(21),18-decaene
CID 140947093
9-[4-(3-phenylphenyl)phenyl]-3-[4-[3-[4-[9-[4-(3-phenylphenyl)phenyl]carbazol-3-yl]phenyl]quinoxalin-2-yl]phenyl]carbazole
CID 59702563
10-(3-phenylquinoxalin-2-yl)-1,10-diazaoctacyclo[13.10.1.02,14.03,11.04,9.05,24.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaene
CID 163425953
15-(3-phenylquinoxalin-2-yl)-10,20-dioxa-15-azaoctacyclo[14.11.0.02,14.03,11.04,9.05,25.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene;20-(3-phenylquinoxalin-2-yl)-10,15-dioxa-20-azaoctacyclo[14.11.0.02,14.03,11.04,9.05,25.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene;26-(3-phenylquinoxalin-2-yl)-25-oxa-26-azaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
CID 165096046
6-[3-(4-carbazol-9-ylphenyl)quinoxalin-2-yl]-18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13-octaene
CID 167285232
27-[3-(9-phenylcarbazol-2-yl)quinoxalin-2-yl]-27-azaoctacyclo[17.7.1.04,25.07,24.010,23.013,22.016,21.020,26]heptacosa-1(26),2,4(25),5,7(24),8,10(23),11,13(22),14,16(21),17,19-tridecaene
CID 162770212
2,3-bis[4-(10-phenylanthracen-9-yl)phenyl]quinoxaline;9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;2-phenyl-3-[4-(10-phenylanthracen-9-yl)phenyl]quinoxaline
CID 164980722

Frequently Asked Questions

What is the IUPAC name of 12-(4-phenylphenyl)-20-[3-(4-phenylphenyl)quinoxalin-2-yl]-12,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene?
The IUPAC name of 12-(4-phenylphenyl)-20-[3-(4-phenylphenyl)quinoxalin-2-yl]-12,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene (CID 164807793) is 12-(4-phenylphenyl)-20-[3-(4-phenylphenyl)quinoxalin-2-yl]-12,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene.
What is the SMILES notation for 12-(4-phenylphenyl)-20-[3-(4-phenylphenyl)quinoxalin-2-yl]-12,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene?
The canonical SMILES for 12-(4-phenylphenyl)-20-[3-(4-phenylphenyl)quinoxalin-2-yl]-12,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene is c1ccc(-c2ccc(-c3nc4ccccc4nc3-n3c4cccc5c6ccccc6n(-c6ccc(-c7ccccc7)cc6)c6cccc3c6c54)cc2)cc1.
What is the InChIKey of 12-(4-phenylphenyl)-20-[3-(4-phenylphenyl)quinoxalin-2-yl]-12,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene?
The InChIKey is FDACZTPWNCNONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4/c1-3-13-33(14-4-1)35-25-27-37(28-26-35)49-50(52-42-20-9-8-19-41(42)51-49)54-44-22-11-18-40-39-17-7-10-21-43(39)53(45-23-12-24-46(54)48(45)47(40)44)38-31-29-36(30-32-38)34-15-5-2-6-16-34/h1-32H.
What are the key properties of 12-(4-phenylphenyl)-20-[3-(4-phenylphenyl)quinoxalin-2-yl]-12,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene?
12-(4-phenylphenyl)-20-[3-(4-phenylphenyl)quinoxalin-2-yl]-12,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene has a molecular weight of 688.83 g/mol, XLogP of 12.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-phenylphenyl)-20-[3-(4-phenylphenyl)quinoxalin-2-yl]-12,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene is sourced from PubChem (CID 164807793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).