15,15-dimethyl-12-[4-[4-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]phenyl]-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene

C55H41N3 — CID 129071027

About 15,15-dimethyl-12-[4-[4-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]phenyl]-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene

15,15-dimethyl-12-[4-[4-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]phenyl]-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene (PubChem CID 129071027) has the molecular formula C55H41N3 and a molecular weight of 743.95 g/mol. Its IUPAC name is 15,15-dimethyl-12-[4-[4-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]phenyl]-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 15,15-dimethyl-12-[4-[4-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]phenyl]-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
• PubChem CID: 129071027
• Molecular Formula: C55H41N3
• Molecular Weight: 743.95 g/mol
• Exact Mass: 743.33
• IUPAC Name: 15,15-dimethyl-12-[4-[4-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]phenyl]-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
• SMILES: CC1(C)c2c(c3ccccc3c3ccccc23)-c2ccc3c4ccccc4n(-c4ccc(-c5ccc(C6Nc7ccccc7C(c7ccccc7)N6)cc5)cc4)c3c21
• InChI: InChI=1S/C55H41N3/c1-55(2)50-43-20-9-7-17-40(43)39-16-6-8-19-42(39)49(50)46-33-32-44-41-18-11-13-23-48(41)58(53(44)51(46)55)38-30-28-35(29-31-38)34-24-26-37(27-25-34)54-56-47-22-12-10-21-45(47)52(57-54)36-14-4-3-5-15-36/h3-33,52,54,56-57H,1-2H3
• InChIKey: HTHKEICAYXLYOO-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 28.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.95
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15,15-dimethyl-12-[4-[4-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]phenyl]-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene?

The IUPAC name of 15,15-dimethyl-12-[4-[4-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]phenyl]-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene (CID 129071027) is 15,15-dimethyl-12-[4-[4-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]phenyl]-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene.

What is the SMILES notation for 15,15-dimethyl-12-[4-[4-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]phenyl]-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene?

The canonical SMILES for 15,15-dimethyl-12-[4-[4-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]phenyl]-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene is CC1(C)c2c(c3ccccc3c3ccccc23)-c2ccc3c4ccccc4n(-c4ccc(-c5ccc(C6Nc7ccccc7C(c7ccccc7)N6)cc5)cc4)c3c21.

What is the InChIKey of 15,15-dimethyl-12-[4-[4-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]phenyl]-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene?

The InChIKey is HTHKEICAYXLYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41N3/c1-55(2)50-43-20-9-7-17-40(43)39-16-6-8-19-42(39)49(50)46-33-32-44-41-18-11-13-23-48(41)58(53(44)51(46)55)38-30-28-35(29-31-38)34-24-26-37(27-25-34)54-56-47-22-12-10-21-45(47)52(57-54)36-14-4-3-5-15-36/h3-33,52,54,56-57H,1-2H3.

What are the key properties of 15,15-dimethyl-12-[4-[4-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]phenyl]-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene?

15,15-dimethyl-12-[4-[4-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]phenyl]-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene has a molecular weight of 743.95 g/mol, XLogP of 13.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15,15-dimethyl-12-[4-[4-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]phenyl]-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 129071027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).