8-N,8-N,23-N,23-N-tetraphenyl-13-oxa-18-thiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine

C50H32N2OS — CID 155644990

IUPAC8-N,8-N,23-N,23-N-tetraphenyl-13-oxa-18-thiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2ccc3sc5cc6cc(N(c7ccccc7)c7ccccc7)ccc6cc5c3c24)cc1
InChIInChI=1S/C50H32N2OS/c1-5-13-37(14-6-1)51(38-15-7-2-8-16-38)41-23-21-33-29-43-46(31-35(33)27-41)53-45-25-26-47-50(49(43)45)44-30-34-22-24-42(28-36(34)32-48(44)54-47)52(39-17-9-3-10-18-39)40-19-11-4-12-20-40/h1-32H
InChIKeyIQGQTECPFMSAEP-UHFFFAOYSA-N
MW708.89 g/mol
LogP15.20
Rot. Bonds6

About 8-N,8-N,23-N,23-N-tetraphenyl-13-oxa-18-thiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine

8-N,8-N,23-N,23-N-tetraphenyl-13-oxa-18-thiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine (PubChem CID 155644990) has the molecular formula C50H32N2OS and a molecular weight of 708.89 g/mol. Its IUPAC name is 8-N,8-N,23-N,23-N-tetraphenyl-13-oxa-18-thiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine.

Molecular Properties

Compound Name8-N,8-N,23-N,23-N-tetraphenyl-13-oxa-18-thiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
PubChem CID155644990
Molecular FormulaC50H32N2OS
Molecular Weight708.89 g/mol
Exact Mass708.22
IUPAC Name8-N,8-N,23-N,23-N-tetraphenyl-13-oxa-18-thiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2ccc3sc5cc6cc(N(c7ccccc7)c7ccccc7)ccc6cc5c3c24)cc1
InChIInChI=1S/C50H32N2OS/c1-5-13-37(14-6-1)51(38-15-7-2-8-16-38)41-23-21-33-29-43-46(31-35(33)27-41)53-45-25-26-47-50(49(43)45)44-30-34-22-24-42(28-36(34)32-48(44)54-47)52(39-17-9-3-10-18-39)40-19-11-4-12-20-40/h1-32H
InChIKeyIQGQTECPFMSAEP-UHFFFAOYSA-N
XLogP15.20
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.89
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-N,8-N,23-N,23-N-tetraphenyl-13-oxa-18-thiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine with MolForge

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Related Compounds

N-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine
CID 149367038
8-N,23-N-diphenyl-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155361500
8-N,23-N-di(dibenzofuran-4-yl)-8-N,23-N-diphenyl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 147441136
N-naphtho[2,3-b][1]benzothiol-2-yl-N-phenyldibenzofuran-2-amine
CID 164799718
6-N,18-N-di(dibenzofuran-3-yl)-6-N,18-N-diphenyl-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-6,18-diamine
CID 149289463
6-N,6-N,20-N,20-N-tetraphenyl-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18(23),19,21-undecaene-6,20-diamine
CID 163713903
8-N,8-N-dinaphthalen-2-yl-2-N-naphtho[2,1-b][1]benzofuran-10-yl-2-N-phenyldibenzothiophene-2,8-diamine
CID 170044237
7-N-dibenzofuran-3-yl-2-N-dibenzothiophen-3-yl-2-N,7-N-diphenylnaphthalene-2,7-diamine
CID 166917120
8-N,23-N-dinaphthalen-1-yl-8-N,23-N-diphenyl-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155360628
8-N,23-N-diphenyl-8-N,23-N-bis(3,4,5-trimethoxyphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155362787
7-N-dibenzofuran-2-yl-19-N-dibenzothiophen-2-yl-7-N,19-N-diphenyl-10,22-dioxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-7,19-diamine
CID 146694397
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

Frequently Asked Questions

What is the IUPAC name of 8-N,8-N,23-N,23-N-tetraphenyl-13-oxa-18-thiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine?
The IUPAC name of 8-N,8-N,23-N,23-N-tetraphenyl-13-oxa-18-thiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine (CID 155644990) is 8-N,8-N,23-N,23-N-tetraphenyl-13-oxa-18-thiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine.
What is the SMILES notation for 8-N,8-N,23-N,23-N-tetraphenyl-13-oxa-18-thiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine?
The canonical SMILES for 8-N,8-N,23-N,23-N-tetraphenyl-13-oxa-18-thiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine is c1ccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2ccc3sc5cc6cc(N(c7ccccc7)c7ccccc7)ccc6cc5c3c24)cc1.
What is the InChIKey of 8-N,8-N,23-N,23-N-tetraphenyl-13-oxa-18-thiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine?
The InChIKey is IQGQTECPFMSAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2OS/c1-5-13-37(14-6-1)51(38-15-7-2-8-16-38)41-23-21-33-29-43-46(31-35(33)27-41)53-45-25-26-47-50(49(43)45)44-30-34-22-24-42(28-36(34)32-48(44)54-47)52(39-17-9-3-10-18-39)40-19-11-4-12-20-40/h1-32H.
What are the key properties of 8-N,8-N,23-N,23-N-tetraphenyl-13-oxa-18-thiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine?
8-N,8-N,23-N,23-N-tetraphenyl-13-oxa-18-thiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine has a molecular weight of 708.89 g/mol, XLogP of 15.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N,8-N,23-N,23-N-tetraphenyl-13-oxa-18-thiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine is sourced from PubChem (CID 155644990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).