21-N-naphthalen-2-yl-9-N,21-N-diphenyl-9-N-(3-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,23,25-dodecaene-9,21-diamine

C60H41BN2O2 — CID 153498304

About 21-N-naphthalen-2-yl-9-N,21-N-diphenyl-9-N-(3-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,23,25-dodecaene-9,21-diamine

21-N-naphthalen-2-yl-9-N,21-N-diphenyl-9-N-(3-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,23,25-dodecaene-9,21-diamine (PubChem CID 153498304) has the molecular formula C60H41BN2O2 and a molecular weight of 832.81 g/mol. Its IUPAC name is 21-N-naphthalen-2-yl-9-N,21-N-diphenyl-9-N-(3-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,23,25-dodecaene-9,21-diamine.

Molecular Properties

• Compound Name: 21-N-naphthalen-2-yl-9-N,21-N-diphenyl-9-N-(3-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,23,25-dodecaene-9,21-diamine
• PubChem CID: 153498304
• Molecular Formula: C60H41BN2O2
• Molecular Weight: 832.81 g/mol
• Exact Mass: 832.33
• IUPAC Name: 21-N-naphthalen-2-yl-9-N,21-N-diphenyl-9-N-(3-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,23,25-dodecaene-9,21-diamine
• SMILES: C1=CC2C(N(c3ccccc3)c3ccc4ccccc4c3)=CC3=C(B4c5c(cccc5Oc5cc(N(c6ccccc6)c6cccc(-c7ccccc7)c6)c6ccccc6c54)O3)C2C=C1
• InChI: InChI=1S/C60H41BN2O2/c1-4-18-40(19-5-1)43-22-16-27-46(36-43)62(44-23-6-2-7-24-44)52-38-56-58(50-30-14-12-28-48(50)52)61-59-51-31-15-13-29-49(51)53(39-57(59)65-55-33-17-32-54(64-56)60(55)61)63(45-25-8-3-9-26-45)47-35-34-41-20-10-11-21-42(41)37-47/h1-39,49,51H
• InChIKey: GYEMDLOUQRNZKS-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.81
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-N-naphthalen-2-yl-9-N,21-N-diphenyl-9-N-(3-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,23,25-dodecaene-9,21-diamine?

The IUPAC name of 21-N-naphthalen-2-yl-9-N,21-N-diphenyl-9-N-(3-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,23,25-dodecaene-9,21-diamine (CID 153498304) is 21-N-naphthalen-2-yl-9-N,21-N-diphenyl-9-N-(3-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,23,25-dodecaene-9,21-diamine.

What is the SMILES notation for 21-N-naphthalen-2-yl-9-N,21-N-diphenyl-9-N-(3-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,23,25-dodecaene-9,21-diamine?

The canonical SMILES for 21-N-naphthalen-2-yl-9-N,21-N-diphenyl-9-N-(3-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,23,25-dodecaene-9,21-diamine is C1=CC2C(N(c3ccccc3)c3ccc4ccccc4c3)=CC3=C(B4c5c(cccc5Oc5cc(N(c6ccccc6)c6cccc(-c7ccccc7)c6)c6ccccc6c54)O3)C2C=C1.

What is the InChIKey of 21-N-naphthalen-2-yl-9-N,21-N-diphenyl-9-N-(3-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,23,25-dodecaene-9,21-diamine?

The InChIKey is GYEMDLOUQRNZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41BN2O2/c1-4-18-40(19-5-1)43-22-16-27-46(36-43)62(44-23-6-2-7-24-44)52-38-56-58(50-30-14-12-28-48(50)52)61-59-51-31-15-13-29-49(51)53(39-57(59)65-55-33-17-32-54(64-56)60(55)61)63(45-25-8-3-9-26-45)47-35-34-41-20-10-11-21-42(41)37-47/h1-39,49,51H.

What are the key properties of 21-N-naphthalen-2-yl-9-N,21-N-diphenyl-9-N-(3-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,23,25-dodecaene-9,21-diamine?

21-N-naphthalen-2-yl-9-N,21-N-diphenyl-9-N-(3-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,23,25-dodecaene-9,21-diamine has a molecular weight of 832.81 g/mol, XLogP of 14.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-N-naphthalen-2-yl-9-N,21-N-diphenyl-9-N-(3-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,23,25-dodecaene-9,21-diamine is sourced from PubChem (CID 153498304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).