23-N-[3-[[3-(2-methyl-N-[23-(N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)phenyl]methyl]phenyl]-9-N-(3-methylphenyl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine — IUPAC name, SMILES, InChIKey & properties

Name: 23-N-[3-[[3-(2-methyl-N-[23-(N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)phenyl]methyl]phenyl]-9-N-(3-methylphenyl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 23-N-[3-[[3-(2-methyl-N-[23-(N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)phenyl]methyl]phenyl]-9-N-(3-methylphenyl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine

23-N-[3-[[3-(2-methyl-N-[23-(N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)phenyl]methyl]phenyl]-9-N-(3-methylphenyl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine (PubChem CID 167090862) has the molecular formula C104H70N4O4 and a molecular weight of 1439.73 g/mol. Its IUPAC name is 23-N-[3-[[3-(2-methyl-N-[23-(N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)phenyl]methyl]phenyl]-9-N-(3-methylphenyl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine.

Molecular Properties

Compound Name	23-N-[3-[[3-(2-methyl-N-[23-(N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)phenyl]methyl]phenyl]-9-N-(3-methylphenyl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
PubChem CID	167090862
Molecular Formula	C104H70N4O4
Molecular Weight	1439.73 g/mol
Exact Mass	1438.54
IUPAC Name	23-N-[3-[[3-(2-methyl-N-[23-(N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)phenyl]methyl]phenyl]-9-N-(3-methylphenyl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
SMILES	Cc1cccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2cc3oc5cc6cc(N(c7ccccc7)c7cccc(Cc8cccc(N(c9ccc%10cc%11c(cc%10c9)oc9cc%10oc%12cc%13cc(N(c%14ccccc%14)c%14ccccc%14C)ccc%13cc%12c%10cc9%11)c9ccccc9C)c8)c7)ccc6cc5c3cc24)c1
InChI	InChI=1S/C104H70N4O4/c1-64-20-17-31-80(44-64)105(77-25-7-4-8-26-77)83-40-36-69-52-87-91-60-92-88-53-70-37-41-84(49-74(70)57-98(88)110-102(92)62-101(91)109-97(87)56-73(69)48-83)106(78-27-9-5-10-28-78)81-32-18-23-67(46-81)45-68-24-19-33-82(47-68)108(96-35-16-14-22-66(96)3)86-43-39-72-55-90-94-61-93-89-54-71-38-42-85(107(79-29-11-6-12-30-79)95-34-15-13-21-65(95)2)50-75(71)58-99(89)111-103(93)63-104(94)112-100(90)59-76(72)51-86/h4-44,46-63H,45H2,1-3H3
InChIKey	PAOFLOGGAATKML-UHFFFAOYSA-N
XLogP	30.29
TPSA	65.52 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	14
Heavy Atoms	112
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1439.73
LogP ≤ 5	30.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Analyze 23-N-[3-[[3-(2-methyl-N-[23-(N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)phenyl]methyl]phenyl]-9-N-(3-methylphenyl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-N-[3-[[3-(2-methyl-N-[23-(N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)phenyl]methyl]phenyl]-9-N-(3-methylphenyl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine?

The IUPAC name of 23-N-[3-[[3-(2-methyl-N-[23-(N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)phenyl]methyl]phenyl]-9-N-(3-methylphenyl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine (CID 167090862) is 23-N-[3-[[3-(2-methyl-N-[23-(N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)phenyl]methyl]phenyl]-9-N-(3-methylphenyl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine.

What is the SMILES notation for 23-N-[3-[[3-(2-methyl-N-[23-(N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)phenyl]methyl]phenyl]-9-N-(3-methylphenyl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine?

The canonical SMILES for 23-N-[3-[[3-(2-methyl-N-[23-(N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)phenyl]methyl]phenyl]-9-N-(3-methylphenyl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine is Cc1cccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2cc3oc5cc6cc(N(c7ccccc7)c7cccc(Cc8cccc(N(c9ccc%10cc%11c(cc%10c9)oc9cc%10oc%12cc%13cc(N(c%14ccccc%14)c%14ccccc%14C)ccc%13cc%12c%10cc9%11)c9ccccc9C)c8)c7)ccc6cc5c3cc24)c1.

What is the InChIKey of 23-N-[3-[[3-(2-methyl-N-[23-(N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)phenyl]methyl]phenyl]-9-N-(3-methylphenyl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine?

The InChIKey is PAOFLOGGAATKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H70N4O4/c1-64-20-17-31-80(44-64)105(77-25-7-4-8-26-77)83-40-36-69-52-87-91-60-92-88-53-70-37-41-84(49-74(70)57-98(88)110-102(92)62-101(91)109-97(87)56-73(69)48-83)106(78-27-9-5-10-28-78)81-32-18-23-67(46-81)45-68-24-19-33-82(47-68)108(96-35-16-14-22-66(96)3)86-43-39-72-55-90-94-61-93-89-54-71-38-42-85(107(79-29-11-6-12-30-79)95-34-15-13-21-65(95)2)50-75(71)58-99(89)111-103(93)63-104(94)112-100(90)59-76(72)51-86/h4-44,46-63H,45H2,1-3H3.

What are the key properties of 23-N-[3-[[3-(2-methyl-N-[23-(N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)phenyl]methyl]phenyl]-9-N-(3-methylphenyl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine?

Where does this data come from?

All data for 23-N-[3-[[3-(2-methyl-N-[23-(N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)phenyl]methyl]phenyl]-9-N-(3-methylphenyl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine is sourced from PubChem (CID 167090862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).