21,21-dimethyl-13-(4-naphthalen-2-ylquinazolin-2-yl)-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene

C47H31N3 — CID 134510099

About 21,21-dimethyl-13-(4-naphthalen-2-ylquinazolin-2-yl)-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene

21,21-dimethyl-13-(4-naphthalen-2-ylquinazolin-2-yl)-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene (PubChem CID 134510099) has the molecular formula C47H31N3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 21,21-dimethyl-13-(4-naphthalen-2-ylquinazolin-2-yl)-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 21,21-dimethyl-13-(4-naphthalen-2-ylquinazolin-2-yl)-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
• PubChem CID: 134510099
• Molecular Formula: C47H31N3
• Molecular Weight: 637.79 g/mol
• Exact Mass: 637.25
• IUPAC Name: 21,21-dimethyl-13-(4-naphthalen-2-ylquinazolin-2-yl)-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
• SMILES: CC1(C)c2ccccc2-c2c3c1cccc3cc1c2c2ccc3ccccc3c2n1-c1nc(-c2ccc3ccccc3c2)c2ccccc2n1
• InChI: InChI=1S/C47H31N3/c1-47(2)37-19-9-7-17-34(37)43-41-31(15-11-20-38(41)47)27-40-42(43)36-25-24-29-13-5-6-16-33(29)45(36)50(40)46-48-39-21-10-8-18-35(39)44(49-46)32-23-22-28-12-3-4-14-30(28)26-32/h3-27H,1-2H3
• InChIKey: OUOFRRRJUUWRMM-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.79
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-13-(4-naphthalen-2-ylquinazolin-2-yl)-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene?

The IUPAC name of 21,21-dimethyl-13-(4-naphthalen-2-ylquinazolin-2-yl)-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene (CID 134510099) is 21,21-dimethyl-13-(4-naphthalen-2-ylquinazolin-2-yl)-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene.

What is the SMILES notation for 21,21-dimethyl-13-(4-naphthalen-2-ylquinazolin-2-yl)-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene?

The canonical SMILES for 21,21-dimethyl-13-(4-naphthalen-2-ylquinazolin-2-yl)-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene is CC1(C)c2ccccc2-c2c3c1cccc3cc1c2c2ccc3ccccc3c2n1-c1nc(-c2ccc3ccccc3c2)c2ccccc2n1.

What is the InChIKey of 21,21-dimethyl-13-(4-naphthalen-2-ylquinazolin-2-yl)-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene?

The InChIKey is OUOFRRRJUUWRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3/c1-47(2)37-19-9-7-17-34(37)43-41-31(15-11-20-38(41)47)27-40-42(43)36-25-24-29-13-5-6-16-33(29)45(36)50(40)46-48-39-21-10-8-18-35(39)44(49-46)32-23-22-28-12-3-4-14-30(28)26-32/h3-27H,1-2H3.

What are the key properties of 21,21-dimethyl-13-(4-naphthalen-2-ylquinazolin-2-yl)-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene?

21,21-dimethyl-13-(4-naphthalen-2-ylquinazolin-2-yl)-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene has a molecular weight of 637.79 g/mol, XLogP of 12.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-dimethyl-13-(4-naphthalen-2-ylquinazolin-2-yl)-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene is sourced from PubChem (CID 134510099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).