N-(2-tert-butylnaphthalen-1-yl)-N-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine

C44H32BNO3 — CID 171728357

IUPACN-(2-tert-butylnaphthalen-1-yl)-N-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
SMILESCC(C)(C)c1ccc2ccccc2c1N(c1cc2c3c(c1)Oc1ccccc1B3c1ccccc1O2)c1cccc2c1oc1ccccc12
InChIInChI=1S/C44H32BNO3/c1-44(2,3)32-24-23-27-13-4-5-14-29(27)42(32)46(35-19-12-16-31-30-15-6-9-20-36(30)49-43(31)35)28-25-39-41-40(26-28)48-38-22-11-8-18-34(38)45(41)33-17-7-10-21-37(33)47-39/h4-26H,1-3H3
InChIKeyJODISBPZEHCDDD-UHFFFAOYSA-N
MW633.56 g/mol
LogP10.23
Rot. Bonds3

About N-(2-tert-butylnaphthalen-1-yl)-N-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine

N-(2-tert-butylnaphthalen-1-yl)-N-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (PubChem CID 171728357) has the molecular formula C44H32BNO3 and a molecular weight of 633.56 g/mol. Its IUPAC name is N-(2-tert-butylnaphthalen-1-yl)-N-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.

Molecular Properties

Compound NameN-(2-tert-butylnaphthalen-1-yl)-N-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
PubChem CID171728357
Molecular FormulaC44H32BNO3
Molecular Weight633.56 g/mol
Exact Mass633.25
IUPAC NameN-(2-tert-butylnaphthalen-1-yl)-N-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
SMILESCC(C)(C)c1ccc2ccccc2c1N(c1cc2c3c(c1)Oc1ccccc1B3c1ccccc1O2)c1cccc2c1oc1ccccc12
InChIInChI=1S/C44H32BNO3/c1-44(2,3)32-24-23-27-13-4-5-14-29(27)42(32)46(35-19-12-16-31-30-15-6-9-20-36(30)49-43(31)35)28-25-39-41-40(26-28)48-38-22-11-8-18-34(38)45(41)33-17-7-10-21-37(33)47-39/h4-26H,1-3H3
InChIKeyJODISBPZEHCDDD-UHFFFAOYSA-N
XLogP10.23
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.56
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-tert-butylnaphthalen-1-yl)-N-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine with MolForge

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Related Compounds

N-dibenzofuran-4-yl-N-(3-phenyldibenzofuran-4-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 171728187
5-N,17-N-di(dibenzofuran-4-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine
CID 144879117
N-dibenzofuran-4-yl-N-phenyl-5,17-di(propan-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 159612332
N-dibenzofuran-4-yl-N-(2-methylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 149226486
11-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140684270
N-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine
CID 176881413
N-dibenzofuran-4-yl-5,17-diphenyl-N-(3-trimethylsilylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 153317419
2-N,2-N,7-N,7-N-tetra(dibenzofuran-4-yl)pyrene-2,7-diamine
CID 123258916
30-dibenzofuran-4-yl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene
CID 164813740
8-N,23-N-bis(3-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155361501
N-naphthalen-1-yl-N-phenyl-2,16,19-trioxa-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaen-22-amine
CID 163848438
N,N-di(dibenzofuran-4-yl)naphtho[1,2-b][1]benzofuran-10-amine
CID 168804104

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylnaphthalen-1-yl)-N-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The IUPAC name of N-(2-tert-butylnaphthalen-1-yl)-N-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (CID 171728357) is N-(2-tert-butylnaphthalen-1-yl)-N-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.
What is the SMILES notation for N-(2-tert-butylnaphthalen-1-yl)-N-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The canonical SMILES for N-(2-tert-butylnaphthalen-1-yl)-N-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is CC(C)(C)c1ccc2ccccc2c1N(c1cc2c3c(c1)Oc1ccccc1B3c1ccccc1O2)c1cccc2c1oc1ccccc12.
What is the InChIKey of N-(2-tert-butylnaphthalen-1-yl)-N-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The InChIKey is JODISBPZEHCDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32BNO3/c1-44(2,3)32-24-23-27-13-4-5-14-29(27)42(32)46(35-19-12-16-31-30-15-6-9-20-36(30)49-43(31)35)28-25-39-41-40(26-28)48-38-22-11-8-18-34(38)45(41)33-17-7-10-21-37(33)47-39/h4-26H,1-3H3.
What are the key properties of N-(2-tert-butylnaphthalen-1-yl)-N-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
N-(2-tert-butylnaphthalen-1-yl)-N-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine has a molecular weight of 633.56 g/mol, XLogP of 10.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylnaphthalen-1-yl)-N-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is sourced from PubChem (CID 171728357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).