9-phenyl-28-(4-phenyl-1,8a-dihydroquinazolin-2-yl)-9,11,18,28-tetrazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),3,5,7,12,14,16,18,21(29),22,24,26,30-tetradecaene

C47H30N6 — CID 137213254

IUPAC9-phenyl-28-(4-phenyl-1,8a-dihydroquinazolin-2-yl)-9,11,18,28-tetrazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),3,5,7,12,14,16,18,21(29),22,24,26,30-tetradecaene
SMILESC1=CC2=C(c3ccccc3)N=C(n3c4ccccc4c4c5c(ccc43)c3c4ccccc4n(-c4ccccc4)c3n3c4ccccc4nc53)NC2C=C1
InChIInChI=1S/C47H30N6/c1-3-15-29(16-4-1)44-31-19-7-10-22-35(31)49-47(50-44)52-38-25-13-9-21-33(38)42-40(52)28-27-34-41-32-20-8-12-24-37(32)51(30-17-5-2-6-18-30)46(41)53-39-26-14-11-23-36(39)48-45(53)43(34)42/h1-28,35H,(H,49,50)
InChIKeyQIASTESROHCWHQ-UHFFFAOYSA-N
MW678.80 g/mol
LogP10.56
Rot. Bonds2

About 9-phenyl-28-(4-phenyl-1,8a-dihydroquinazolin-2-yl)-9,11,18,28-tetrazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),3,5,7,12,14,16,18,21(29),22,24,26,30-tetradecaene

9-phenyl-28-(4-phenyl-1,8a-dihydroquinazolin-2-yl)-9,11,18,28-tetrazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),3,5,7,12,14,16,18,21(29),22,24,26,30-tetradecaene (PubChem CID 137213254) has the molecular formula C47H30N6 and a molecular weight of 678.80 g/mol. Its IUPAC name is 9-phenyl-28-(4-phenyl-1,8a-dihydroquinazolin-2-yl)-9,11,18,28-tetrazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),3,5,7,12,14,16,18,21(29),22,24,26,30-tetradecaene.

Molecular Properties

Compound Name9-phenyl-28-(4-phenyl-1,8a-dihydroquinazolin-2-yl)-9,11,18,28-tetrazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),3,5,7,12,14,16,18,21(29),22,24,26,30-tetradecaene
PubChem CID137213254
Molecular FormulaC47H30N6
Molecular Weight678.80 g/mol
Exact Mass678.25
IUPAC Name9-phenyl-28-(4-phenyl-1,8a-dihydroquinazolin-2-yl)-9,11,18,28-tetrazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),3,5,7,12,14,16,18,21(29),22,24,26,30-tetradecaene
SMILESC1=CC2=C(c3ccccc3)N=C(n3c4ccccc4c4c5c(ccc43)c3c4ccccc4n(-c4ccccc4)c3n3c4ccccc4nc53)NC2C=C1
InChIInChI=1S/C47H30N6/c1-3-15-29(16-4-1)44-31-19-7-10-22-35(31)49-47(50-44)52-38-25-13-9-21-33(38)42-40(52)28-27-34-41-32-20-8-12-24-37(32)51(30-17-5-2-6-18-30)46(41)53-39-26-14-11-23-36(39)48-45(53)43(34)42/h1-28,35H,(H,49,50)
InChIKeyQIASTESROHCWHQ-UHFFFAOYSA-N
XLogP10.56
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.80
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-phenyl-28-(4-phenyl-1,8a-dihydroquinazolin-2-yl)-9,11,18,28-tetrazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),3,5,7,12,14,16,18,21(29),22,24,26,30-tetradecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diphenyl-4-[9-(4-phenyl-1,8a-dihydroquinazolin-2-yl)carbazol-3-yl]aniline
CID 136510195
4,32-diphenyl-4,15,22,32-tetrazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),26,28,30,34-hexadecaene
CID 159338082
19,34-diphenyl-2,9,19,34-tetrazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.027,35.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),13,15,17,21,25,27(35),28,30,32-hexadecaene
CID 159807385
24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,9,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18,20,22-undecaene
CID 140939642
19,33-diphenyl-2,9,19,33-tetrazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.027,32]pentatriaconta-1(24),3,5,7,9,11(23),12(20),13,15,17,21,25,27,29,31,34-hexadecaene
CID 159653309
N,N-diphenyl-4-[7-phenyl-10-(4-phenyl-1,8a-dihydroquinazolin-2-yl)benzo[c]carbazol-5-yl]aniline
CID 154968774
21-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,21-triazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene
CID 90432698
9-[9-(4-phenyl-1,8a-dihydroquinazolin-2-yl)dibenzofuran-3-yl]carbazole
CID 170283279
25-[3-(1-phenylbenzimidazol-2-yl)phenyl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
CID 90432665
10,33-diphenyl-10,15,22,33-tetrazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27,29,31,34-hexadecaene
CID 159338083
25-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
CID 90432567
26-phenyl-10,15,22,26-tetrazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25(33),27,29,31,34-hexadecaene
CID 166802547

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-28-(4-phenyl-1,8a-dihydroquinazolin-2-yl)-9,11,18,28-tetrazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),3,5,7,12,14,16,18,21(29),22,24,26,30-tetradecaene?
The IUPAC name of 9-phenyl-28-(4-phenyl-1,8a-dihydroquinazolin-2-yl)-9,11,18,28-tetrazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),3,5,7,12,14,16,18,21(29),22,24,26,30-tetradecaene (CID 137213254) is 9-phenyl-28-(4-phenyl-1,8a-dihydroquinazolin-2-yl)-9,11,18,28-tetrazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),3,5,7,12,14,16,18,21(29),22,24,26,30-tetradecaene.
What is the SMILES notation for 9-phenyl-28-(4-phenyl-1,8a-dihydroquinazolin-2-yl)-9,11,18,28-tetrazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),3,5,7,12,14,16,18,21(29),22,24,26,30-tetradecaene?
The canonical SMILES for 9-phenyl-28-(4-phenyl-1,8a-dihydroquinazolin-2-yl)-9,11,18,28-tetrazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),3,5,7,12,14,16,18,21(29),22,24,26,30-tetradecaene is C1=CC2=C(c3ccccc3)N=C(n3c4ccccc4c4c5c(ccc43)c3c4ccccc4n(-c4ccccc4)c3n3c4ccccc4nc53)NC2C=C1.
What is the InChIKey of 9-phenyl-28-(4-phenyl-1,8a-dihydroquinazolin-2-yl)-9,11,18,28-tetrazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),3,5,7,12,14,16,18,21(29),22,24,26,30-tetradecaene?
The InChIKey is QIASTESROHCWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N6/c1-3-15-29(16-4-1)44-31-19-7-10-22-35(31)49-47(50-44)52-38-25-13-9-21-33(38)42-40(52)28-27-34-41-32-20-8-12-24-37(32)51(30-17-5-2-6-18-30)46(41)53-39-26-14-11-23-36(39)48-45(53)43(34)42/h1-28,35H,(H,49,50).
What are the key properties of 9-phenyl-28-(4-phenyl-1,8a-dihydroquinazolin-2-yl)-9,11,18,28-tetrazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),3,5,7,12,14,16,18,21(29),22,24,26,30-tetradecaene?
9-phenyl-28-(4-phenyl-1,8a-dihydroquinazolin-2-yl)-9,11,18,28-tetrazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),3,5,7,12,14,16,18,21(29),22,24,26,30-tetradecaene has a molecular weight of 678.80 g/mol, XLogP of 10.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-28-(4-phenyl-1,8a-dihydroquinazolin-2-yl)-9,11,18,28-tetrazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),3,5,7,12,14,16,18,21(29),22,24,26,30-tetradecaene is sourced from PubChem (CID 137213254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).