21-[2-(3-phenylphenyl)quinazolin-4-yl]-12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13(18),16,19,22,24,26,28-tridecaene

C48H30N4 — CID 134403897

IUPAC21-[2-(3-phenylphenyl)quinazolin-4-yl]-12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13(18),16,19,22,24,26,28-tridecaene
SMILESC1=Cc2c(n3c4c5ccccc5ccc4c4cc5c6ccccc6n(-c6nc(-c7cccc(-c8ccccc8)c7)nc7ccccc67)c5c2c43)CC1
InChIInChI=1S/C48H30N4/c1-2-13-29(14-3-1)31-16-12-17-32(27-31)47-49-40-22-9-6-20-36(40)48(50-47)52-41-23-10-7-19-34(41)38-28-39-35-26-25-30-15-4-5-18-33(30)44(35)51-42-24-11-8-21-37(42)43(45(39)51)46(38)52/h1-10,12-23,25-28H,11,24H2
InChIKeyWFTHMNLPTPNHFV-UHFFFAOYSA-N
MW662.80 g/mol
LogP12.17
Rot. Bonds3

About 21-[2-(3-phenylphenyl)quinazolin-4-yl]-12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13(18),16,19,22,24,26,28-tridecaene

21-[2-(3-phenylphenyl)quinazolin-4-yl]-12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13(18),16,19,22,24,26,28-tridecaene (PubChem CID 134403897) has the molecular formula C48H30N4 and a molecular weight of 662.80 g/mol. Its IUPAC name is 21-[2-(3-phenylphenyl)quinazolin-4-yl]-12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13(18),16,19,22,24,26,28-tridecaene.

Molecular Properties

Compound Name21-[2-(3-phenylphenyl)quinazolin-4-yl]-12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13(18),16,19,22,24,26,28-tridecaene
PubChem CID134403897
Molecular FormulaC48H30N4
Molecular Weight662.80 g/mol
Exact Mass662.25
IUPAC Name21-[2-(3-phenylphenyl)quinazolin-4-yl]-12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13(18),16,19,22,24,26,28-tridecaene
SMILESC1=Cc2c(n3c4c5ccccc5ccc4c4cc5c6ccccc6n(-c6nc(-c7cccc(-c8ccccc8)c7)nc7ccccc67)c5c2c43)CC1
InChIInChI=1S/C48H30N4/c1-2-13-29(14-3-1)31-16-12-17-32(27-31)47-49-40-22-9-6-20-36(40)48(50-47)52-41-23-10-7-19-34(41)38-28-39-35-26-25-30-15-4-5-18-33(30)44(35)51-42-24-11-8-21-37(42)43(45(39)51)46(38)52/h1-10,12-23,25-28H,11,24H2
InChIKeyWFTHMNLPTPNHFV-UHFFFAOYSA-N
XLogP12.17
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.80
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 21-[2-(3-phenylphenyl)quinazolin-4-yl]-12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13(18),16,19,22,24,26,28-tridecaene with MolForge

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Related Compounds

17-[2-(3-phenylphenyl)quinazolin-4-yl]-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene
CID 130259302
17-(2-naphthalen-1-ylquinazolin-4-yl)-4-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaene;17-(2-phenanthren-2-ylquinazolin-4-yl)-4-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaene;4-phenyl-17-[2-(3-phenylphenyl)quinazolin-4-yl]-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaene
CID 157344056
3-[2-(4-phenylphenyl)quinazolin-4-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 130258381
3-(2-benzo[c]carbazol-7-ylquinolin-4-yl)-19-[3-[4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)quinazolin-2-yl]phenyl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1,4,6,8,10,12,14,16(30),17(22),18,20,24,26,28-tetradecaene
CID 138752050
21-naphthalen-2-yl-17-(4-naphthalen-2-ylquinazolin-2-yl)-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene;17-(2-naphthalen-2-ylquinazolin-4-yl)-21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene;17-(4-naphthalen-2-ylquinazolin-2-yl)-21-(4-phenylphenyl)-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene
CID 162153636
3-[2-(4-phenylphenyl)quinazolin-4-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene
CID 130258424
28-[2-(3,4-dihydrocarbazol-9-yl)quinazolin-4-yl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene
CID 145198797
27-(2-naphthalen-2-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaene
CID 130258727
13-(2-carbazol-9-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(2-naphthalen-1-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(2-naphthalen-2-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(2-phenanthren-2-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-[2-(3-phenylphenyl)quinazolin-4-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-[2-(4-phenylphenyl)quinazolin-4-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
CID 158052627
23-[2-(1,2-dihydrophenanthren-9-yl)quinazolin-4-yl]-4-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene
CID 134404122
9-(2-phenanthren-3-ylquinazolin-4-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
CID 130259689
12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenyl-3,4-dihydroindolo[3,2-c]carbazole
CID 170205976

Frequently Asked Questions

What is the IUPAC name of 21-[2-(3-phenylphenyl)quinazolin-4-yl]-12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13(18),16,19,22,24,26,28-tridecaene?
The IUPAC name of 21-[2-(3-phenylphenyl)quinazolin-4-yl]-12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13(18),16,19,22,24,26,28-tridecaene (CID 134403897) is 21-[2-(3-phenylphenyl)quinazolin-4-yl]-12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13(18),16,19,22,24,26,28-tridecaene.
What is the SMILES notation for 21-[2-(3-phenylphenyl)quinazolin-4-yl]-12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13(18),16,19,22,24,26,28-tridecaene?
The canonical SMILES for 21-[2-(3-phenylphenyl)quinazolin-4-yl]-12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13(18),16,19,22,24,26,28-tridecaene is C1=Cc2c(n3c4c5ccccc5ccc4c4cc5c6ccccc6n(-c6nc(-c7cccc(-c8ccccc8)c7)nc7ccccc67)c5c2c43)CC1.
What is the InChIKey of 21-[2-(3-phenylphenyl)quinazolin-4-yl]-12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13(18),16,19,22,24,26,28-tridecaene?
The InChIKey is WFTHMNLPTPNHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4/c1-2-13-29(14-3-1)31-16-12-17-32(27-31)47-49-40-22-9-6-20-36(40)48(50-47)52-41-23-10-7-19-34(41)38-28-39-35-26-25-30-15-4-5-18-33(30)44(35)51-42-24-11-8-21-37(42)43(45(39)51)46(38)52/h1-10,12-23,25-28H,11,24H2.
What are the key properties of 21-[2-(3-phenylphenyl)quinazolin-4-yl]-12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13(18),16,19,22,24,26,28-tridecaene?
21-[2-(3-phenylphenyl)quinazolin-4-yl]-12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13(18),16,19,22,24,26,28-tridecaene has a molecular weight of 662.80 g/mol, XLogP of 12.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[2-(3-phenylphenyl)quinazolin-4-yl]-12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13(18),16,19,22,24,26,28-tridecaene is sourced from PubChem (CID 134403897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).