ethane;4-(4-phenyl-3,4-dihydroquinazolin-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaene

C48H34N4 — CID 145351033

IUPACethane;4-(4-phenyl-3,4-dihydroquinazolin-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaene
SMILESCC.c1ccc(C2NC(n3c4ccccc4c4c5ccccc5c5c6cccc7c8c9ccccc9ccc8n(c76)c5c43)=Nc3ccccc32)cc1
InChIInChI=1S/C46H28N4.C2H6/c1-2-14-28(15-3-1)42-32-19-8-10-23-36(32)47-46(48-42)50-37-24-11-9-20-33(37)40-30-17-6-7-18-31(30)41-35-22-12-21-34-39-29-16-5-4-13-27(29)25-26-38(39)49(43(34)35)44(41)45(40)50;1-2/h1-26,42H,(H,47,48);1-2H3
InChIKeyNTVMHWWRCXAJQX-UHFFFAOYSA-N
MW666.83 g/mol
LogP12.51
Rot. Bonds1

About ethane;4-(4-phenyl-3,4-dihydroquinazolin-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaene

ethane;4-(4-phenyl-3,4-dihydroquinazolin-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaene (PubChem CID 145351033) has the molecular formula C48H34N4 and a molecular weight of 666.83 g/mol. Its IUPAC name is ethane;4-(4-phenyl-3,4-dihydroquinazolin-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaene.

Molecular Properties

Compound Nameethane;4-(4-phenyl-3,4-dihydroquinazolin-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaene
PubChem CID145351033
Molecular FormulaC48H34N4
Molecular Weight666.83 g/mol
Exact Mass666.28
IUPAC Nameethane;4-(4-phenyl-3,4-dihydroquinazolin-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaene
SMILESCC.c1ccc(C2NC(n3c4ccccc4c4c5ccccc5c5c6cccc7c8c9ccccc9ccc8n(c76)c5c43)=Nc3ccccc32)cc1
InChIInChI=1S/C46H28N4.C2H6/c1-2-14-28(15-3-1)42-32-19-8-10-23-36(32)47-46(48-42)50-37-24-11-9-20-33(37)40-30-17-6-7-18-31(30)41-35-22-12-21-34-39-29-16-5-4-13-27(29)25-26-38(39)49(43(34)35)44(41)45(40)50;1-2/h1-26,42H,(H,47,48);1-2H3
InChIKeyNTVMHWWRCXAJQX-UHFFFAOYSA-N
XLogP12.51
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.83
LogP ≤ 512.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethane;4-(4-phenyl-3,4-dihydroquinazolin-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaene with MolForge

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Related Compounds

15-phenyl-12-(4-phenyl-3,4-dihydroquinazolin-2-yl)-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 137209288
3-phenyl-28-[3-(4-phenyl-3,4-dihydroquinazolin-2-yl)phenyl]-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 163591893
3-[9-[4-(4-naphthalen-2-ylphenyl)-3,4-dihydroquinazolin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 144925897
33-(4-phenyl-3,4-dihydroquinazolin-2-yl)-10-thia-21,33-diazanonacyclo[19.10.1.113,16.02,14.03,11.04,9.015,20.022,27.028,32]tritriaconta-1(31),2(14),3(11),4,6,8,12,15(20),16,18,22,24,26,28(32),29-pentadecaene
CID 137208795
5-[6-(4-phenyl-3,4-dihydroquinazolin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole
CID 154968692
4-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-3-ium-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaene
CID 145350975
30-[3-(3-phenyl-1,2-dihydroquinoxalin-2-yl)-1,2-dihydropyridin-6-yl]-1,30-diazaoctacyclo[14.12.1.121,24.02,11.05,10.012,29.017,22.023,28]triaconta-2(11),3,5,7,9,12,14,16(29),17(22),18,20,23(28),24,26-tetradecaene
CID 129200038
4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene
CID 145350943
3-[9-(4-fluorophenyl)carbazol-3-yl]-9-[4-(4-phenyl-3,4-dihydroquinazolin-2-yl)phenyl]carbazole
CID 136631150
1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,26.028,39.029,38.030,35.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20(39),21,23,25,27,29(38),30,32,34,36-nonadecaene;1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,26.028,39.029,38.031,36.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20(39),21,23,25,27,29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.022,27.028,39.029,38.031,36.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20,22,24,26,28(39),29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.028,39.029,38.030,35.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16(40),17,19,21,24(39),25,27,29(38),30,32,34,36-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.08,13.025,30.032,39.033,38.020,40]tetraconta-2(23),3,6,8,10,12,14,16(40),17,19,21,24(39),25,27,29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.08,13.026,31.032,39.033,38.020,40]tetraconta-2(23),3,6,8,10,12,14,16(40),17,19,21,24,26,28,30,32(39),33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.08,13.028,39.029,38.030,35.020,40]tetraconta-2(23),3,6,8,10,12,14,16(40),17,19,21,24(39),25,27,29(38),30,32,34,36-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.032,39.033,38.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16,18,20(40),21,24(39),25,27,29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.026,31.032,39.033,38.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16,18,20(40),21,24,26,28,30,32(39),33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.028,39.029,38.030,35.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16,18,20(40),21,24(39),25,27,29(38),30,32,34,36-nonadecaene
CID 163772543
25-phenyl-1,3,10,25-tetrazanonacyclo[18.13.1.02,11.04,9.012,34.014,19.021,33.024,32.026,31]tetratriaconta-2,4,6,8,12,14,16,18,20(34),21(33),22,24(32),26,28,30-pentadecaene
CID 144995538
18,18-dimethyl-9-[4-(4-phenyl-3,4-dihydroquinazolin-2-yl)phenyl]-9-azahexacyclo[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 136934762

Frequently Asked Questions

What is the IUPAC name of ethane;4-(4-phenyl-3,4-dihydroquinazolin-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaene?
The IUPAC name of ethane;4-(4-phenyl-3,4-dihydroquinazolin-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaene (CID 145351033) is ethane;4-(4-phenyl-3,4-dihydroquinazolin-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaene.
What is the SMILES notation for ethane;4-(4-phenyl-3,4-dihydroquinazolin-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaene?
The canonical SMILES for ethane;4-(4-phenyl-3,4-dihydroquinazolin-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaene is CC.c1ccc(C2NC(n3c4ccccc4c4c5ccccc5c5c6cccc7c8c9ccccc9ccc8n(c76)c5c43)=Nc3ccccc32)cc1.
What is the InChIKey of ethane;4-(4-phenyl-3,4-dihydroquinazolin-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaene?
The InChIKey is NTVMHWWRCXAJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4.C2H6/c1-2-14-28(15-3-1)42-32-19-8-10-23-36(32)47-46(48-42)50-37-24-11-9-20-33(37)40-30-17-6-7-18-31(30)41-35-22-12-21-34-39-29-16-5-4-13-27(29)25-26-38(39)49(43(34)35)44(41)45(40)50;1-2/h1-26,42H,(H,47,48);1-2H3.
What are the key properties of ethane;4-(4-phenyl-3,4-dihydroquinazolin-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaene?
ethane;4-(4-phenyl-3,4-dihydroquinazolin-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaene has a molecular weight of 666.83 g/mol, XLogP of 12.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(4-phenyl-3,4-dihydroquinazolin-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaene is sourced from PubChem (CID 145351033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).