12-[3-[3-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-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

C46H33N3 — CID 163633279

IUPAC12-[3-[3-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-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
SMILESc1ccc(-c2ccc(-c3cccc(C4Nc5ccccc5NC4n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c3)cc2)cc1
InChIInChI=1S/C46H33N3/c1-2-11-30(12-3-1)31-21-23-32(24-22-31)35-15-10-16-36(29-35)45-46(48-40-20-9-8-19-39(40)47-45)49-41-27-25-33-13-4-6-17-37(33)43(41)44-38-18-7-5-14-34(38)26-28-42(44)49/h1-29,45-48H
InChIKeyHXYGCKOHEKEMQP-UHFFFAOYSA-N
MW627.79 g/mol
LogP12.21
Rot. Bonds4

About 12-[3-[3-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-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

12-[3-[3-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-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 (PubChem CID 163633279) has the molecular formula C46H33N3 and a molecular weight of 627.79 g/mol. Its IUPAC name is 12-[3-[3-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-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.

Molecular Properties

Compound Name12-[3-[3-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-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
PubChem CID163633279
Molecular FormulaC46H33N3
Molecular Weight627.79 g/mol
Exact Mass627.27
IUPAC Name12-[3-[3-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-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
SMILESc1ccc(-c2ccc(-c3cccc(C4Nc5ccccc5NC4n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c3)cc2)cc1
InChIInChI=1S/C46H33N3/c1-2-11-30(12-3-1)31-21-23-32(24-22-31)35-15-10-16-36(29-35)45-46(48-40-20-9-8-19-39(40)47-45)49-41-27-25-33-13-4-6-17-37(33)43(41)44-38-18-7-5-14-34(38)26-28-42(44)49/h1-29,45-48H
InChIKeyHXYGCKOHEKEMQP-UHFFFAOYSA-N
XLogP12.21
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 512.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

Analyze 12-[3-[3-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-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 with MolForge

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Related Compounds

12-(3-dibenzothiophen-4-yl-1,2,3,4-tetrahydroquinoxalin-2-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 145021189
5-(9,9-dimethylfluoren-3-yl)-21-phenyl-1,18,25-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,26.019,24]heptacosa-2(7),3,5,8(27),9,11,13,15,19(24),20,22-undecaene
CID 144954095
12-(3-methylphenyl)-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;3-phenyl-5-(3-phenylphenyl)-1,2,4-triazolidine
CID 145156428
7-[2-[2,4-bis(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1,2-dihydropyridin-6-yl]benzo[c]carbazole
CID 129074227
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
7-(4-naphtho[2,3-b][1]benzothiol-1-yl-1,2-dihydroquinazolin-2-yl)-10-phenylbenzo[c]carbazole
CID 156564448
12-[3-(4-naphthalen-2-ylphenyl)-1,2,3,4-tetrahydroquinoxalin-1-ium-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17-nonaene
CID 145085188
26-[3-(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene
CID 129199806
3-benzo[b]carbazol-5-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-[1]benzofuro[2,3-b]pyrazine
CID 166945107
7-phenyl-10-[7-(3-phenylphenyl)benzo[c]carbazol-10-yl]benzo[c]carbazole
CID 129290171
16-(3-phenylphenyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaene
CID 148871817
12-[4-[3-(4-phenylphenyl)phenyl]quinazolin-2-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 118535672

Frequently Asked Questions

What is the IUPAC name of 12-[3-[3-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-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?
The IUPAC name of 12-[3-[3-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-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 163633279) is 12-[3-[3-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-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.
What is the SMILES notation for 12-[3-[3-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-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?
The canonical SMILES for 12-[3-[3-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-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 is c1ccc(-c2ccc(-c3cccc(C4Nc5ccccc5NC4n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c3)cc2)cc1.
What is the InChIKey of 12-[3-[3-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-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?
The InChIKey is HXYGCKOHEKEMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N3/c1-2-11-30(12-3-1)31-21-23-32(24-22-31)35-15-10-16-36(29-35)45-46(48-40-20-9-8-19-39(40)47-45)49-41-27-25-33-13-4-6-17-37(33)43(41)44-38-18-7-5-14-34(38)26-28-42(44)49/h1-29,45-48H.
What are the key properties of 12-[3-[3-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-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?
12-[3-[3-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-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 has a molecular weight of 627.79 g/mol, XLogP of 12.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[3-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-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 is sourced from PubChem (CID 163633279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).