N-dibenzofuran-2-yl-N-phenanthren-2-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine

C50H29N3O — CID 170280241

IUPACN-dibenzofuran-2-yl-N-phenanthren-2-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
SMILESc1ccc2c(c1)ccc1cc(N(c3ccc4oc5ccccc5c4c3)c3ccc4c(c3)n3c5ccccc5c5ccc6c7ccccc7n4c6c53)ccc12
InChIInChI=1S/C50H29N3O/c1-2-10-35-30(9-1)17-18-31-27-32(19-22-36(31)35)51(33-21-26-48-42(28-33)39-13-5-8-16-47(39)54-48)34-20-25-45-46(29-34)53-44-15-7-4-12-38(44)41-24-23-40-37-11-3-6-14-43(37)52(45)49(40)50(41)53/h1-29H
InChIKeyBBIXCSJUJYDPNM-UHFFFAOYSA-N
MW687.80 g/mol
LogP13.92
Rot. Bonds3

About N-dibenzofuran-2-yl-N-phenanthren-2-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine

N-dibenzofuran-2-yl-N-phenanthren-2-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine (PubChem CID 170280241) has the molecular formula C50H29N3O and a molecular weight of 687.80 g/mol. Its IUPAC name is N-dibenzofuran-2-yl-N-phenanthren-2-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine.

Molecular Properties

Compound NameN-dibenzofuran-2-yl-N-phenanthren-2-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
PubChem CID170280241
Molecular FormulaC50H29N3O
Molecular Weight687.80 g/mol
Exact Mass687.23
IUPAC NameN-dibenzofuran-2-yl-N-phenanthren-2-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
SMILESc1ccc2c(c1)ccc1cc(N(c3ccc4oc5ccccc5c4c3)c3ccc4c(c3)n3c5ccccc5c5ccc6c7ccccc7n4c6c53)ccc12
InChIInChI=1S/C50H29N3O/c1-2-10-35-30(9-1)17-18-31-27-32(19-22-36(31)35)51(33-21-26-48-42(28-33)39-13-5-8-16-47(39)54-48)34-20-25-45-46(29-34)53-44-15-7-4-12-38(44)41-24-23-40-37-11-3-6-14-43(37)52(45)49(40)50(41)53/h1-29H
InChIKeyBBIXCSJUJYDPNM-UHFFFAOYSA-N
XLogP13.92
TPSA25.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.80
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-dibenzofuran-2-yl-N-phenanthren-2-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine with MolForge

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Related Compounds

N-dibenzofuran-2-yl-N-(4-phenanthren-9-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280299
N-dibenzofuran-2-yl-N-(4-phenylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280230
N-dibenzofuran-2-yl-N-dibenzofuran-4-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280228
N-dibenzofuran-4-yl-N-phenanthren-9-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280416
N-dibenzofuran-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280291
6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-di(phenanthren-3-yl)-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-6,21-diamine
CID 166048863
N-dibenzofuran-1-yl-N-(4-phenanthren-9-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280362
N-dibenzofuran-3-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280138
N-[3-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-19-yl)phenyl]-N-phenyldibenzofuran-2-amine
CID 154936811
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine
CID 118179965
N-[3-[3-(8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-yl)phenyl]phenyl]-N-naphthalen-1-yldibenzofuran-3-amine
CID 170281304
N-dibenzofuran-3-yl-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine
CID 170779604

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-2-yl-N-phenanthren-2-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine?
The IUPAC name of N-dibenzofuran-2-yl-N-phenanthren-2-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine (CID 170280241) is N-dibenzofuran-2-yl-N-phenanthren-2-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine.
What is the SMILES notation for N-dibenzofuran-2-yl-N-phenanthren-2-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine?
The canonical SMILES for N-dibenzofuran-2-yl-N-phenanthren-2-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine is c1ccc2c(c1)ccc1cc(N(c3ccc4oc5ccccc5c4c3)c3ccc4c(c3)n3c5ccccc5c5ccc6c7ccccc7n4c6c53)ccc12.
What is the InChIKey of N-dibenzofuran-2-yl-N-phenanthren-2-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine?
The InChIKey is BBIXCSJUJYDPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3O/c1-2-10-35-30(9-1)17-18-31-27-32(19-22-36(31)35)51(33-21-26-48-42(28-33)39-13-5-8-16-47(39)54-48)34-20-25-45-46(29-34)53-44-15-7-4-12-38(44)41-24-23-40-37-11-3-6-14-43(37)52(45)49(40)50(41)53/h1-29H.
What are the key properties of N-dibenzofuran-2-yl-N-phenanthren-2-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine?
N-dibenzofuran-2-yl-N-phenanthren-2-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine has a molecular weight of 687.80 g/mol, XLogP of 13.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-2-yl-N-phenanthren-2-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine is sourced from PubChem (CID 170280241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).