21-N-naphthalen-1-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

C54H37BN2O2 — CID 153498167

IUPAC21-N-naphthalen-1-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
SMILESC1=CC2C(N(c3ccccc3)c3cccc4ccccc34)=CC3=C(B4c5c(cccc5Oc5cc(N(c6ccccc6)c6ccccc6)c6ccccc6c54)O3)C2C=C1
InChIInChI=1S/C54H37BN2O2/c1-4-20-37(21-5-1)56(38-22-6-2-7-23-38)46-34-50-52(43-29-14-12-27-41(43)46)55-53-44-30-15-13-28-42(44)47(35-51(53)59-49-33-17-32-48(58-50)54(49)55)57(39-24-8-3-9-25-39)45-31-16-19-36-18-10-11-26-40(36)45/h1-35,42,44H
InChIKeyIRPIHWTWWARDKH-UHFFFAOYSA-N
MW756.71 g/mol
LogP12.46
Rot. Bonds6

About 21-N-naphthalen-1-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-naphthalen-1-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 153498167) has the molecular formula C54H37BN2O2 and a molecular weight of 756.71 g/mol. Its IUPAC name is 21-N-naphthalen-1-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 Name21-N-naphthalen-1-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 CID153498167
Molecular FormulaC54H37BN2O2
Molecular Weight756.71 g/mol
Exact Mass756.29
IUPAC Name21-N-naphthalen-1-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
SMILESC1=CC2C(N(c3ccccc3)c3cccc4ccccc34)=CC3=C(B4c5c(cccc5Oc5cc(N(c6ccccc6)c6ccccc6)c6ccccc6c54)O3)C2C=C1
InChIInChI=1S/C54H37BN2O2/c1-4-20-37(21-5-1)56(38-22-6-2-7-23-38)46-34-50-52(43-29-14-12-27-41(43)46)55-53-44-30-15-13-28-42(44)47(35-51(53)59-49-33-17-32-48(58-50)54(49)55)57(39-24-8-3-9-25-39)45-31-16-19-36-18-10-11-26-40(36)45/h1-35,42,44H
InChIKeyIRPIHWTWWARDKH-UHFFFAOYSA-N
XLogP12.46
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.71
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 21-N-naphthalen-1-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 with MolForge

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Related Compounds

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
21-N-naphthalen-1-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),20,22,24,26-tridecaene-9,21-diamine
CID 153312279
9-N,21-N-di(phenanthren-9-yl)-9-N,21-N-diphenyl-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 148671912
9-N-naphthalen-2-yl-9-N,21-N-diphenyl-21-N-(2-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),20,22,24,26-tridecaene-9,21-diamine
CID 153312338
21-naphthalen-2-yl-N,N-diphenyl-12,18-dioxa-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine
CID 153312258
9-N,21-N-di(dibenzofuran-1-yl)-9-N,21-N-diphenyl-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 147074089
15-phenanthren-9-yl-9-N,9-N,21-N,21-N-tetraphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine
CID 149099519
15-tert-butyl-N,N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13,15,17(29),19,21,23,25,27-tridecaen-9-amine
CID 146800947
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
N,N-diphenylnaphthalen-1-amine
CID 11392281
9-N,9-N,21-N-triphenyl-21-N-(9-phenylcarbazol-2-yl)-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 153312277
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 87744556

Frequently Asked Questions

What is the IUPAC name of 21-N-naphthalen-1-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-naphthalen-1-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 153498167) is 21-N-naphthalen-1-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-naphthalen-1-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-naphthalen-1-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)c3cccc4ccccc34)=CC3=C(B4c5c(cccc5Oc5cc(N(c6ccccc6)c6ccccc6)c6ccccc6c54)O3)C2C=C1.
What is the InChIKey of 21-N-naphthalen-1-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 IRPIHWTWWARDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37BN2O2/c1-4-20-37(21-5-1)56(38-22-6-2-7-23-38)46-34-50-52(43-29-14-12-27-41(43)46)55-53-44-30-15-13-28-42(44)47(35-51(53)59-49-33-17-32-48(58-50)54(49)55)57(39-24-8-3-9-25-39)45-31-16-19-36-18-10-11-26-40(36)45/h1-35,42,44H.
What are the key properties of 21-N-naphthalen-1-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-naphthalen-1-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 756.71 g/mol, XLogP of 12.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-N-naphthalen-1-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 153498167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).