21-N-phenanthren-9-yl-9-N,9-N,21-N-triphenyl-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

C58H39BN2O2 — CID 153498296

About 21-N-phenanthren-9-yl-9-N,9-N,21-N-triphenyl-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-phenanthren-9-yl-9-N,9-N,21-N-triphenyl-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 153498296) has the molecular formula C58H39BN2O2 and a molecular weight of 806.77 g/mol. Its IUPAC name is 21-N-phenanthren-9-yl-9-N,9-N,21-N-triphenyl-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-phenanthren-9-yl-9-N,9-N,21-N-triphenyl-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: 153498296
• Molecular Formula: C58H39BN2O2
• Molecular Weight: 806.77 g/mol
• Exact Mass: 806.31
• IUPAC Name: 21-N-phenanthren-9-yl-9-N,9-N,21-N-triphenyl-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)c3cc4ccccc4c4ccccc34)=CC3=C(B4c5c(cccc5Oc5cc(N(c6ccccc6)c6ccccc6)c6ccccc6c54)O3)C2C=C1
• InChI: InChI=1S/C58H39BN2O2/c1-4-20-39(21-5-1)60(40-22-6-2-7-23-40)50-36-54-56(47-31-16-14-29-45(47)50)59-57-48-32-17-15-30-46(48)51(37-55(57)63-53-34-18-33-52(62-54)58(53)59)61(41-24-8-3-9-25-41)49-35-38-19-10-11-26-42(38)43-27-12-13-28-44(43)49/h1-37,46,48H
• InChIKey: MITICVOYPBEMEJ-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.77
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-N-phenanthren-9-yl-9-N,9-N,21-N-triphenyl-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-phenanthren-9-yl-9-N,9-N,21-N-triphenyl-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 153498296) is 21-N-phenanthren-9-yl-9-N,9-N,21-N-triphenyl-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-phenanthren-9-yl-9-N,9-N,21-N-triphenyl-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-phenanthren-9-yl-9-N,9-N,21-N-triphenyl-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)c3cc4ccccc4c4ccccc34)=CC3=C(B4c5c(cccc5Oc5cc(N(c6ccccc6)c6ccccc6)c6ccccc6c54)O3)C2C=C1.

What is the InChIKey of 21-N-phenanthren-9-yl-9-N,9-N,21-N-triphenyl-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 MITICVOYPBEMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39BN2O2/c1-4-20-39(21-5-1)60(40-22-6-2-7-23-40)50-36-54-56(47-31-16-14-29-45(47)50)59-57-48-32-17-15-30-46(48)51(37-55(57)63-53-34-18-33-52(62-54)58(53)59)61(41-24-8-3-9-25-41)49-35-38-19-10-11-26-42(38)43-27-12-13-28-44(43)49/h1-37,46,48H.

What are the key properties of 21-N-phenanthren-9-yl-9-N,9-N,21-N-triphenyl-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-phenanthren-9-yl-9-N,9-N,21-N-triphenyl-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 806.77 g/mol, XLogP of 13.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-N-phenanthren-9-yl-9-N,9-N,21-N-triphenyl-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 153498296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).