9-N,9-N,21-N,21-N,14,16-hexakis-phenyl-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),20,22,24,26-tridecaene-9,21-diamine

About 9-N,9-N,21-N,21-N,14,16-hexakis-phenyl-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),20,22,24,26-tridecaene-9,21-diamine

9-N,9-N,21-N,21-N,14,16-hexakis-phenyl-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),20,22,24,26-tridecaene-9,21-diamine (PubChem CID 148770721) has the molecular formula C62H41BN2O2 and a molecular weight of 856.83 g/mol. Its IUPAC name is 9-N,9-N,21-N,21-N,14,16-hexakis-phenyl-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),20,22,24,26-tridecaene-9,21-diamine.

Molecular Properties

Compound Name	9-N,9-N,21-N,21-N,14,16-hexakis-phenyl-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),20,22,24,26-tridecaene-9,21-diamine
PubChem CID	148770721
Molecular Formula	C62H41BN2O2
Molecular Weight	856.83 g/mol
Exact Mass	856.33
IUPAC Name	9-N,9-N,21-N,21-N,14,16-hexakis-phenyl-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),20,22,24,26-tridecaene-9,21-diamine
SMILES	c1ccc(-c2cc(-c3ccccc3)c3c4c2Oc2cc(N(c5ccccc5)c5ccccc5)c5ccccc5c2B4c2c(cc(N(c4ccccc4)c4ccccc4)c4ccccc24)O3)cc1
InChI	InChI=1S/C62H41BN2O2/c1-7-23-42(24-8-1)52-39-53(43-25-9-2-10-26-43)62-60-61(52)66-56-40-54(64(44-27-11-3-12-28-44)45-29-13-4-14-30-45)48-35-19-21-37-50(48)58(56)63(60)59-51-38-22-20-36-49(51)55(41-57(59)67-62)65(46-31-15-5-16-32-46)47-33-17-6-18-34-47/h1-41H
InChIKey	OIISARPYDCOEIL-UHFFFAOYSA-N
XLogP	14.99
TPSA	24.94 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.83
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 9-N,9-N,21-N,21-N,14,16-hexakis-phenyl-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),20,22,24,26-tridecaene-9,21-diamine?

The IUPAC name of 9-N,9-N,21-N,21-N,14,16-hexakis-phenyl-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),20,22,24,26-tridecaene-9,21-diamine (CID 148770721) is 9-N,9-N,21-N,21-N,14,16-hexakis-phenyl-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),20,22,24,26-tridecaene-9,21-diamine.

What is the SMILES notation for 9-N,9-N,21-N,21-N,14,16-hexakis-phenyl-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),20,22,24,26-tridecaene-9,21-diamine?

The canonical SMILES for 9-N,9-N,21-N,21-N,14,16-hexakis-phenyl-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),20,22,24,26-tridecaene-9,21-diamine is c1ccc(-c2cc(-c3ccccc3)c3c4c2Oc2cc(N(c5ccccc5)c5ccccc5)c5ccccc5c2B4c2c(cc(N(c4ccccc4)c4ccccc4)c4ccccc24)O3)cc1.

What is the InChIKey of 9-N,9-N,21-N,21-N,14,16-hexakis-phenyl-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),20,22,24,26-tridecaene-9,21-diamine?

The InChIKey is OIISARPYDCOEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41BN2O2/c1-7-23-42(24-8-1)52-39-53(43-25-9-2-10-26-43)62-60-61(52)66-56-40-54(64(44-27-11-3-12-28-44)45-29-13-4-14-30-45)48-35-19-21-37-50(48)58(56)63(60)59-51-38-22-20-36-49(51)55(41-57(59)67-62)65(46-31-15-5-16-32-46)47-33-17-6-18-34-47/h1-41H.

What are the key properties of 9-N,9-N,21-N,21-N,14,16-hexakis-phenyl-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),20,22,24,26-tridecaene-9,21-diamine?

9-N,9-N,21-N,21-N,14,16-hexakis-phenyl-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),20,22,24,26-tridecaene-9,21-diamine has a molecular weight of 856.83 g/mol, XLogP of 14.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,9-N,21-N,21-N,14,16-hexakis-phenyl-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),20,22,24,26-tridecaene-9,21-diamine is sourced from PubChem (CID 148770721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).