27,27-dimethyl-N,N-diphenyl-12,18-dioxa-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.020,28.021,26]dotriaconta-2(11),3,5,7,9,13(32),14,16,19(31),20(28),21(26),22,24,29-tetradecaen-24-amine

C43H30BNO2 — CID 144879361

About 27,27-dimethyl-N,N-diphenyl-12,18-dioxa-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.020,28.021,26]dotriaconta-2(11),3,5,7,9,13(32),14,16,19(31),20(28),21(26),22,24,29-tetradecaen-24-amine

27,27-dimethyl-N,N-diphenyl-12,18-dioxa-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.020,28.021,26]dotriaconta-2(11),3,5,7,9,13(32),14,16,19(31),20(28),21(26),22,24,29-tetradecaen-24-amine (PubChem CID 144879361) has the molecular formula C43H30BNO2 and a molecular weight of 603.53 g/mol. Its IUPAC name is 27,27-dimethyl-N,N-diphenyl-12,18-dioxa-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.020,28.021,26]dotriaconta-2(11),3,5,7,9,13(32),14,16,19(31),20(28),21(26),22,24,29-tetradecaen-24-amine.

Molecular Properties

• Compound Name: 27,27-dimethyl-N,N-diphenyl-12,18-dioxa-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.020,28.021,26]dotriaconta-2(11),3,5,7,9,13(32),14,16,19(31),20(28),21(26),22,24,29-tetradecaen-24-amine
• PubChem CID: 144879361
• Molecular Formula: C43H30BNO2
• Molecular Weight: 603.53 g/mol
• Exact Mass: 603.24
• IUPAC Name: 27,27-dimethyl-N,N-diphenyl-12,18-dioxa-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.020,28.021,26]dotriaconta-2(11),3,5,7,9,13(32),14,16,19(31),20(28),21(26),22,24,29-tetradecaen-24-amine
• SMILES: CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2c1ccc1c2Oc2cccc3c2B1c1c(ccc2ccccc12)O3
• InChI: InChI=1S/C43H30BNO2/c1-43(2)33-23-24-35-42(47-37-19-11-18-36-41(37)44(35)40-31-17-10-9-12-27(31)20-25-38(40)46-36)39(33)32-22-21-30(26-34(32)43)45(28-13-5-3-6-14-28)29-15-7-4-8-16-29/h3-26H,1-2H3
• InChIKey: HFJNMOGGJJKWQP-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.53
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27,27-dimethyl-N,N-diphenyl-12,18-dioxa-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.020,28.021,26]dotriaconta-2(11),3,5,7,9,13(32),14,16,19(31),20(28),21(26),22,24,29-tetradecaen-24-amine?

The IUPAC name of 27,27-dimethyl-N,N-diphenyl-12,18-dioxa-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.020,28.021,26]dotriaconta-2(11),3,5,7,9,13(32),14,16,19(31),20(28),21(26),22,24,29-tetradecaen-24-amine (CID 144879361) is 27,27-dimethyl-N,N-diphenyl-12,18-dioxa-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.020,28.021,26]dotriaconta-2(11),3,5,7,9,13(32),14,16,19(31),20(28),21(26),22,24,29-tetradecaen-24-amine.

What is the SMILES notation for 27,27-dimethyl-N,N-diphenyl-12,18-dioxa-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.020,28.021,26]dotriaconta-2(11),3,5,7,9,13(32),14,16,19(31),20(28),21(26),22,24,29-tetradecaen-24-amine?

The canonical SMILES for 27,27-dimethyl-N,N-diphenyl-12,18-dioxa-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.020,28.021,26]dotriaconta-2(11),3,5,7,9,13(32),14,16,19(31),20(28),21(26),22,24,29-tetradecaen-24-amine is CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2c1ccc1c2Oc2cccc3c2B1c1c(ccc2ccccc12)O3.

What is the InChIKey of 27,27-dimethyl-N,N-diphenyl-12,18-dioxa-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.020,28.021,26]dotriaconta-2(11),3,5,7,9,13(32),14,16,19(31),20(28),21(26),22,24,29-tetradecaen-24-amine?

The InChIKey is HFJNMOGGJJKWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30BNO2/c1-43(2)33-23-24-35-42(47-37-19-11-18-36-41(37)44(35)40-31-17-10-9-12-27(31)20-25-38(40)46-36)39(33)32-22-21-30(26-34(32)43)45(28-13-5-3-6-14-28)29-15-7-4-8-16-29/h3-26H,1-2H3.

What are the key properties of 27,27-dimethyl-N,N-diphenyl-12,18-dioxa-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.020,28.021,26]dotriaconta-2(11),3,5,7,9,13(32),14,16,19(31),20(28),21(26),22,24,29-tetradecaen-24-amine?

27,27-dimethyl-N,N-diphenyl-12,18-dioxa-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.020,28.021,26]dotriaconta-2(11),3,5,7,9,13(32),14,16,19(31),20(28),21(26),22,24,29-tetradecaen-24-amine has a molecular weight of 603.53 g/mol, XLogP of 9.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27,27-dimethyl-N,N-diphenyl-12,18-dioxa-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.020,28.021,26]dotriaconta-2(11),3,5,7,9,13(32),14,16,19(31),20(28),21(26),22,24,29-tetradecaen-24-amine is sourced from PubChem (CID 144879361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).