N,N-bis(4-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-9-amine

C50H31NO2 — CID 155361287

IUPACN,N-bis(4-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-9-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4cc5oc6c(ccc7c8cc9ccccc9cc8oc76)c5cc4c3)cc2)cc1
InChIInChI=1S/C50H31NO2/c1-3-9-32(10-4-1)34-15-20-40(21-16-34)51(41-22-17-35(18-23-41)33-11-5-2-6-12-33)42-24-19-38-31-48-46(29-39(38)27-42)44-26-25-43-45-28-36-13-7-8-14-37(36)30-47(45)52-49(43)50(44)53-48/h1-31H
InChIKeyGWTDKRYJNCSEAH-UHFFFAOYSA-N
MW677.80 g/mol
LogP14.60
Rot. Bonds5

About N,N-bis(4-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-9-amine

N,N-bis(4-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-9-amine (PubChem CID 155361287) has the molecular formula C50H31NO2 and a molecular weight of 677.80 g/mol. Its IUPAC name is N,N-bis(4-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-9-amine.

Molecular Properties

Compound NameN,N-bis(4-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-9-amine
PubChem CID155361287
Molecular FormulaC50H31NO2
Molecular Weight677.80 g/mol
Exact Mass677.24
IUPAC NameN,N-bis(4-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-9-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4cc5oc6c(ccc7c8cc9ccccc9cc8oc76)c5cc4c3)cc2)cc1
InChIInChI=1S/C50H31NO2/c1-3-9-32(10-4-1)34-15-20-40(21-16-34)51(41-22-17-35(18-23-41)33-11-5-2-6-12-33)42-24-19-38-31-48-46(29-39(38)27-42)44-26-25-43-45-28-36-13-7-8-14-37(36)30-47(45)52-49(43)50(44)53-48/h1-31H
InChIKeyGWTDKRYJNCSEAH-UHFFFAOYSA-N
XLogP14.60
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.80
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N-bis(4-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-9-amine with MolForge

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Related Compounds

8-N,23-N-diphenyl-8-N,23-N-bis(4-phenylphenyl)-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 155360511
8-N,23-N-di(phenanthren-2-yl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155361439
8-N,23-N-bis(2,6-dimethylphenyl)-8-N,23-N-bis(4-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155362728
8-N,8-N,23-N,23-N-tetrakis(2,4-diphenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155645029
8-N,23-N-bis(4-tert-butylphenyl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 146497089
3-N,7-N-dinaphthalen-2-yl-3-N,7-N-bis(4-phenylphenyl)dibenzofuran-3,7-diamine
CID 177117023
15-methyl-8-N,8-N,23-N,23-N-tetrakis(4-phenylphenyl)-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 146886657
N-(4-naphtho[3,2-b][1]benzofuran-8-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-9-amine
CID 176616726
8-N,23-N-bis(2-methylphenyl)-8-N,23-N-bis(2-methyl-4-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155362655
N-naphthalen-2-yl-18-phenyl-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine
CID 171050338
8-N,23-N-diphenyl-8-N,23-N-bis(3-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155361924
8-N,23-N-bis(2,6-dimethylphenyl)-8-N,23-N-bis(2-methyl-5-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155362653

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-9-amine?
The IUPAC name of N,N-bis(4-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-9-amine (CID 155361287) is N,N-bis(4-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-9-amine.
What is the SMILES notation for N,N-bis(4-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-9-amine?
The canonical SMILES for N,N-bis(4-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-9-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4cc5oc6c(ccc7c8cc9ccccc9cc8oc76)c5cc4c3)cc2)cc1.
What is the InChIKey of N,N-bis(4-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-9-amine?
The InChIKey is GWTDKRYJNCSEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NO2/c1-3-9-32(10-4-1)34-15-20-40(21-16-34)51(41-22-17-35(18-23-41)33-11-5-2-6-12-33)42-24-19-38-31-48-46(29-39(38)27-42)44-26-25-43-45-28-36-13-7-8-14-37(36)30-47(45)52-49(43)50(44)53-48/h1-31H.
What are the key properties of N,N-bis(4-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-9-amine?
N,N-bis(4-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-9-amine has a molecular weight of 677.80 g/mol, XLogP of 14.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-9-amine is sourced from PubChem (CID 155361287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).