N-(4-isocyanophenyl)-N-(14,14,28,28-tetramethyl-9-heptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1,3(15),4(13),5,7(12),8,10,16,18(27),19,21,23,25-tridecaenyl)dibenzofuran-4-amine

C51H36N2O — CID 140758755

IUPACN-(4-isocyanophenyl)-N-(14,14,28,28-tetramethyl-9-heptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1,3(15),4(13),5,7(12),8,10,16,18(27),19,21,23,25-tridecaenyl)dibenzofuran-4-amine
SMILES[C-]#[N+]c1ccc(N(c2ccc3c4c(ccc3c2)-c2cc3c(cc2C4(C)C)-c2ccc4ccccc4c2C3(C)C)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C51H36N2O/c1-50(2)43-29-42-39-25-18-31-27-34(53(33-21-19-32(52-5)20-22-33)45-15-10-14-40-37-13-8-9-16-46(37)54-49(40)45)23-26-36(31)48(39)51(3,4)44(42)28-41(43)38-24-17-30-11-6-7-12-35(30)47(38)50/h6-29H,1-4H3
InChIKeyQYWOIKVPJNVWAM-UHFFFAOYSA-N
MW692.86 g/mol
LogP14.53
Rot. Bonds3

About N-(4-isocyanophenyl)-N-(14,14,28,28-tetramethyl-9-heptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1,3(15),4(13),5,7(12),8,10,16,18(27),19,21,23,25-tridecaenyl)dibenzofuran-4-amine

N-(4-isocyanophenyl)-N-(14,14,28,28-tetramethyl-9-heptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1,3(15),4(13),5,7(12),8,10,16,18(27),19,21,23,25-tridecaenyl)dibenzofuran-4-amine (PubChem CID 140758755) has the molecular formula C51H36N2O and a molecular weight of 692.86 g/mol. Its IUPAC name is N-(4-isocyanophenyl)-N-(14,14,28,28-tetramethyl-9-heptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1,3(15),4(13),5,7(12),8,10,16,18(27),19,21,23,25-tridecaenyl)dibenzofuran-4-amine.

Molecular Properties

Compound NameN-(4-isocyanophenyl)-N-(14,14,28,28-tetramethyl-9-heptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1,3(15),4(13),5,7(12),8,10,16,18(27),19,21,23,25-tridecaenyl)dibenzofuran-4-amine
PubChem CID140758755
Molecular FormulaC51H36N2O
Molecular Weight692.86 g/mol
Exact Mass692.28
IUPAC NameN-(4-isocyanophenyl)-N-(14,14,28,28-tetramethyl-9-heptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1,3(15),4(13),5,7(12),8,10,16,18(27),19,21,23,25-tridecaenyl)dibenzofuran-4-amine
SMILES[C-]#[N+]c1ccc(N(c2ccc3c4c(ccc3c2)-c2cc3c(cc2C4(C)C)-c2ccc4ccccc4c2C3(C)C)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C51H36N2O/c1-50(2)43-29-42-39-25-18-31-27-34(53(33-21-19-32(52-5)20-22-33)45-15-10-14-40-37-13-8-9-16-46(37)54-49(40)45)23-26-36(31)48(39)51(3,4)44(42)28-41(43)38-24-17-30-11-6-7-12-35(30)47(38)50/h6-29H,1-4H3
InChIKeyQYWOIKVPJNVWAM-UHFFFAOYSA-N
XLogP14.53
TPSA20.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-isocyanophenyl)-N-(14,14,28,28-tetramethyl-9-heptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1,3(15),4(13),5,7(12),8,10,16,18(27),19,21,23,25-tridecaenyl)dibenzofuran-4-amine with MolForge

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Related Compounds

N-dibenzofuran-4-yl-N-(4-isocyanophenyl)naphtho[2,1-b][1]benzofuran-9-amine
CID 123611814
N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine
CID 90140396
N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)dibenzofuran-4-amine
CID 121431509
N-dibenzofuran-4-yl-12,12-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoreno[1,2-b][1]benzofuran-2-amine
CID 164764699
N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)dibenzofuran-4-amine
CID 121431567
N,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine
CID 121431599
N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)-N,6-diphenyldibenzofuran-4-amine
CID 90140458
N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-11,11-dimethyl-N-phenylfluoreno[3,2-b][1]benzofuran-9-amine
CID 130290139
6-N,16-N-di(dibenzofuran-4-yl)-3,3,19,19-tetramethyl-6-N,16-N-diphenyl-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine;3,3,19,19-tetramethyl-6-N,16-N-dinaphthalen-1-yl-6-N,16-N-diphenyl-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine
CID 159791448
12,12-dimethyl-7-N,17-N-bis(6-methyldibenzofuran-4-yl)-7-N,17-N-diphenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine
CID 90140416
N-(12,12,22,22-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)-N-(4-trimethylsilylphenyl)dibenzofuran-4-amine
CID 140758777
2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(9,9-dimethylfluoren-2-yl)pyrene-2,7-diamine
CID 123226555

Frequently Asked Questions

What is the IUPAC name of N-(4-isocyanophenyl)-N-(14,14,28,28-tetramethyl-9-heptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1,3(15),4(13),5,7(12),8,10,16,18(27),19,21,23,25-tridecaenyl)dibenzofuran-4-amine?
The IUPAC name of N-(4-isocyanophenyl)-N-(14,14,28,28-tetramethyl-9-heptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1,3(15),4(13),5,7(12),8,10,16,18(27),19,21,23,25-tridecaenyl)dibenzofuran-4-amine (CID 140758755) is N-(4-isocyanophenyl)-N-(14,14,28,28-tetramethyl-9-heptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1,3(15),4(13),5,7(12),8,10,16,18(27),19,21,23,25-tridecaenyl)dibenzofuran-4-amine.
What is the SMILES notation for N-(4-isocyanophenyl)-N-(14,14,28,28-tetramethyl-9-heptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1,3(15),4(13),5,7(12),8,10,16,18(27),19,21,23,25-tridecaenyl)dibenzofuran-4-amine?
The canonical SMILES for N-(4-isocyanophenyl)-N-(14,14,28,28-tetramethyl-9-heptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1,3(15),4(13),5,7(12),8,10,16,18(27),19,21,23,25-tridecaenyl)dibenzofuran-4-amine is [C-]#[N+]c1ccc(N(c2ccc3c4c(ccc3c2)-c2cc3c(cc2C4(C)C)-c2ccc4ccccc4c2C3(C)C)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of N-(4-isocyanophenyl)-N-(14,14,28,28-tetramethyl-9-heptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1,3(15),4(13),5,7(12),8,10,16,18(27),19,21,23,25-tridecaenyl)dibenzofuran-4-amine?
The InChIKey is QYWOIKVPJNVWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N2O/c1-50(2)43-29-42-39-25-18-31-27-34(53(33-21-19-32(52-5)20-22-33)45-15-10-14-40-37-13-8-9-16-46(37)54-49(40)45)23-26-36(31)48(39)51(3,4)44(42)28-41(43)38-24-17-30-11-6-7-12-35(30)47(38)50/h6-29H,1-4H3.
What are the key properties of N-(4-isocyanophenyl)-N-(14,14,28,28-tetramethyl-9-heptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1,3(15),4(13),5,7(12),8,10,16,18(27),19,21,23,25-tridecaenyl)dibenzofuran-4-amine?
N-(4-isocyanophenyl)-N-(14,14,28,28-tetramethyl-9-heptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1,3(15),4(13),5,7(12),8,10,16,18(27),19,21,23,25-tridecaenyl)dibenzofuran-4-amine has a molecular weight of 692.86 g/mol, XLogP of 14.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-isocyanophenyl)-N-(14,14,28,28-tetramethyl-9-heptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1,3(15),4(13),5,7(12),8,10,16,18(27),19,21,23,25-tridecaenyl)dibenzofuran-4-amine is sourced from PubChem (CID 140758755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).