15-(18-Phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C46H26N4O — CID 129297992

IUPAC15-(18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESC1=CC=C(C=C1)N2C3=C(C4=CC=CC=C4C=C3)C5=CC6=C(C=C52)N(C7=C6C8=CC=CC=C8C=C7)C9=NC1=C2C(=CC=C1)OC1=CC=CC=C1C2=N9
InChIInChI=1S/C46H26N4O/c1-2-13-29(14-3-1)49-36-23-21-27-11-4-6-15-30(27)42(36)33-25-34-39(26-38(33)49)50(37-24-22-28-12-5-7-16-31(28)43(34)37)46-47-35-18-10-20-41-44(35)45(48-46)32-17-8-9-19-40(32)51-41/h1-26H
InChIKeyDPTOSINUZMUSNX-UHFFFAOYSA-N
MW650.70 g/mol
LogP11.80
Rot. Bonds2

About 15-(18-Phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

15-(18-Phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 129297992) has the molecular formula C46H26N4O and a molecular weight of 650.70 g/mol. Its IUPAC name is 15-(18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

Compound Name15-(18-Phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
PubChem CID129297992
Molecular FormulaC46H26N4O
Molecular Weight650.70 g/mol
Exact Mass650.21
IUPAC Name15-(18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESC1=CC=C(C=C1)N2C3=C(C4=CC=CC=C4C=C3)C5=CC6=C(C=C52)N(C7=C6C8=CC=CC=C8C=C7)C9=NC1=C2C(=CC=C1)OC1=CC=CC=C1C2=N9
InChIInChI=1S/C46H26N4O/c1-2-13-29(14-3-1)49-36-23-21-27-11-4-6-15-30(27)42(36)33-25-34-39(26-38(33)49)50(37-24-22-28-12-5-7-16-31(28)43(34)37)46-47-35-18-10-20-41-44(35)45(48-46)32-17-8-9-19-40(32)51-41/h1-26H
InChIKeyDPTOSINUZMUSNX-UHFFFAOYSA-N
XLogP11.80
TPSA44.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms51
Complexity1270

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.70
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 15-(18-Phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 15-(18-Phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The IUPAC name of 15-(18-Phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 129297992) is 15-(18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.
What is the SMILES notation for 15-(18-Phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The canonical SMILES for 15-(18-Phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is C1=CC=C(C=C1)N2C3=C(C4=CC=CC=C4C=C3)C5=CC6=C(C=C52)N(C7=C6C8=CC=CC=C8C=C7)C9=NC1=C2C(=CC=C1)OC1=CC=CC=C1C2=N9.
What is the InChIKey of 15-(18-Phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The InChIKey is DPTOSINUZMUSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O/c1-2-13-29(14-3-1)49-36-23-21-27-11-4-6-15-30(27)42(36)33-25-34-39(26-38(33)49)50(37-24-22-28-12-5-7-16-31(28)43(34)37)46-47-35-18-10-20-41-44(35)45(48-46)32-17-8-9-19-40(32)51-41/h1-26H.
What are the key properties of 15-(18-Phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
15-(18-Phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 650.70 g/mol, XLogP of 11.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(18-Phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 129297992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).