9-N,23-N,23-N-tris(4-tert-butylphenyl)-9-N-[4-[1-[10-(18,18-dimethyl-23-phenoxazin-10-yl-14-oxaheptacyclo[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-tridecaen-9-yl)phenoxazin-3-yl]-2-methylpropan-2-yl]phenyl]-18,18-dimethyl-14-thiaheptacyclo[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

C122H102N4O3S — CID 155362627

IUPAC9-N,23-N,23-N-tris(4-tert-butylphenyl)-9-N-[4-[1-[10-(18,18-dimethyl-23-phenoxazin-10-yl-14-oxaheptacyclo[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-tridecaen-9-yl)phenoxazin-3-yl]-2-methylpropan-2-yl]phenyl]-18,18-dimethyl-14-thiaheptacyclo[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
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3cc4c(cc3c2)C(C)(C)c2cc3sc5cc6cc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)Cc8ccc9c(c8)Oc8ccccc8N9c8ccc9cc%10c(cc9c8)oc8cc9c(cc8%10)-c8cc%10ccc(N%11c%12ccccc%12Oc%12ccccc%12%11)cc%10cc8C9(C)C)cc7)ccc6cc5c3cc2-4)cc1
InChIInChI=1S/C122H102N4O3S/c1-117(2,3)81-33-45-85(46-34-81)123(86-47-35-82(36-48-86)118(4,5)6)89-41-29-73-60-94-96-68-100-99-62-76-30-42-90(58-80(76)66-115(99)130-116(100)70-104(96)122(14,15)102(94)63-77(73)55-89)124(87-49-37-83(38-50-87)119(7,8)9)88-51-39-84(40-52-88)120(10,11)71-72-28-53-108-114(54-72)128-111-27-21-18-24-107(111)126(108)92-44-32-75-61-97-98-67-95-93-59-74-31-43-91(125-105-22-16-19-25-109(105)127-110-26-20-17-23-106(110)125)56-78(74)64-101(93)121(12,13)103(95)69-113(98)129-112(97)65-79(75)57-92/h16-70H,71H2,1-15H3
InChIKeyRSCHVPCKRRQMTQ-UHFFFAOYSA-N
MW1704.25 g/mol
LogP35.68
Rot. Bonds11

About 9-N,23-N,23-N-tris(4-tert-butylphenyl)-9-N-[4-[1-[10-(18,18-dimethyl-23-phenoxazin-10-yl-14-oxaheptacyclo[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-tridecaen-9-yl)phenoxazin-3-yl]-2-methylpropan-2-yl]phenyl]-18,18-dimethyl-14-thiaheptacyclo[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

9-N,23-N,23-N-tris(4-tert-butylphenyl)-9-N-[4-[1-[10-(18,18-dimethyl-23-phenoxazin-10-yl-14-oxaheptacyclo[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-tridecaen-9-yl)phenoxazin-3-yl]-2-methylpropan-2-yl]phenyl]-18,18-dimethyl-14-thiaheptacyclo[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 155362627) has the molecular formula C122H102N4O3S and a molecular weight of 1704.25 g/mol. Its IUPAC name is 9-N,23-N,23-N-tris(4-tert-butylphenyl)-9-N-[4-[1-[10-(18,18-dimethyl-23-phenoxazin-10-yl-14-oxaheptacyclo[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-tridecaen-9-yl)phenoxazin-3-yl]-2-methylpropan-2-yl]phenyl]-18,18-dimethyl-14-thiaheptacyclo[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 Name9-N,23-N,23-N-tris(4-tert-butylphenyl)-9-N-[4-[1-[10-(18,18-dimethyl-23-phenoxazin-10-yl-14-oxaheptacyclo[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-tridecaen-9-yl)phenoxazin-3-yl]-2-methylpropan-2-yl]phenyl]-18,18-dimethyl-14-thiaheptacyclo[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 CID155362627
Molecular FormulaC122H102N4O3S
Molecular Weight1704.25 g/mol
Exact Mass1702.77
IUPAC Name9-N,23-N,23-N-tris(4-tert-butylphenyl)-9-N-[4-[1-[10-(18,18-dimethyl-23-phenoxazin-10-yl-14-oxaheptacyclo[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-tridecaen-9-yl)phenoxazin-3-yl]-2-methylpropan-2-yl]phenyl]-18,18-dimethyl-14-thiaheptacyclo[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
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3cc4c(cc3c2)C(C)(C)c2cc3sc5cc6cc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)Cc8ccc9c(c8)Oc8ccccc8N9c8ccc9cc%10c(cc9c8)oc8cc9c(cc8%10)-c8cc%10ccc(N%11c%12ccccc%12Oc%12ccccc%12%11)cc%10cc8C9(C)C)cc7)ccc6cc5c3cc2-4)cc1
InChIInChI=1S/C122H102N4O3S/c1-117(2,3)81-33-45-85(46-34-81)123(86-47-35-82(36-48-86)118(4,5)6)89-41-29-73-60-94-96-68-100-99-62-76-30-42-90(58-80(76)66-115(99)130-116(100)70-104(96)122(14,15)102(94)63-77(73)55-89)124(87-49-37-83(38-50-87)119(7,8)9)88-51-39-84(40-52-88)120(10,11)71-72-28-53-108-114(54-72)128-111-27-21-18-24-107(111)126(108)92-44-32-75-61-97-98-67-95-93-59-74-31-43-91(125-105-22-16-19-25-109(105)127-110-26-20-17-23-106(110)125)56-78(74)64-101(93)121(12,13)103(95)69-113(98)129-112(97)65-79(75)57-92/h16-70H,71H2,1-15H3
InChIKeyRSCHVPCKRRQMTQ-UHFFFAOYSA-N
XLogP35.68
TPSA44.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001704.25
LogP ≤ 535.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-N,23-N,23-N-tris(4-tert-butylphenyl)-9-N-[4-[1-[10-(18,18-dimethyl-23-phenoxazin-10-yl-14-oxaheptacyclo[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-tridecaen-9-yl)phenoxazin-3-yl]-2-methylpropan-2-yl]phenyl]-18,18-dimethyl-14-thiaheptacyclo[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 9-N,23-N,23-N-tris(4-tert-butylphenyl)-9-N-[4-[1-[10-(18,18-dimethyl-23-phenoxazin-10-yl-14-oxaheptacyclo[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-tridecaen-9-yl)phenoxazin-3-yl]-2-methylpropan-2-yl]phenyl]-18,18-dimethyl-14-thiaheptacyclo[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 9-N,23-N,23-N-tris(4-tert-butylphenyl)-9-N-[4-[1-[10-(18,18-dimethyl-23-phenoxazin-10-yl-14-oxaheptacyclo[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-tridecaen-9-yl)phenoxazin-3-yl]-2-methylpropan-2-yl]phenyl]-18,18-dimethyl-14-thiaheptacyclo[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 155362627) is 9-N,23-N,23-N-tris(4-tert-butylphenyl)-9-N-[4-[1-[10-(18,18-dimethyl-23-phenoxazin-10-yl-14-oxaheptacyclo[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-tridecaen-9-yl)phenoxazin-3-yl]-2-methylpropan-2-yl]phenyl]-18,18-dimethyl-14-thiaheptacyclo[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 9-N,23-N,23-N-tris(4-tert-butylphenyl)-9-N-[4-[1-[10-(18,18-dimethyl-23-phenoxazin-10-yl-14-oxaheptacyclo[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-tridecaen-9-yl)phenoxazin-3-yl]-2-methylpropan-2-yl]phenyl]-18,18-dimethyl-14-thiaheptacyclo[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 9-N,23-N,23-N-tris(4-tert-butylphenyl)-9-N-[4-[1-[10-(18,18-dimethyl-23-phenoxazin-10-yl-14-oxaheptacyclo[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-tridecaen-9-yl)phenoxazin-3-yl]-2-methylpropan-2-yl]phenyl]-18,18-dimethyl-14-thiaheptacyclo[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 CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3cc4c(cc3c2)C(C)(C)c2cc3sc5cc6cc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)Cc8ccc9c(c8)Oc8ccccc8N9c8ccc9cc%10c(cc9c8)oc8cc9c(cc8%10)-c8cc%10ccc(N%11c%12ccccc%12Oc%12ccccc%12%11)cc%10cc8C9(C)C)cc7)ccc6cc5c3cc2-4)cc1.
What is the InChIKey of 9-N,23-N,23-N-tris(4-tert-butylphenyl)-9-N-[4-[1-[10-(18,18-dimethyl-23-phenoxazin-10-yl-14-oxaheptacyclo[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-tridecaen-9-yl)phenoxazin-3-yl]-2-methylpropan-2-yl]phenyl]-18,18-dimethyl-14-thiaheptacyclo[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 RSCHVPCKRRQMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H102N4O3S/c1-117(2,3)81-33-45-85(46-34-81)123(86-47-35-82(36-48-86)118(4,5)6)89-41-29-73-60-94-96-68-100-99-62-76-30-42-90(58-80(76)66-115(99)130-116(100)70-104(96)122(14,15)102(94)63-77(73)55-89)124(87-49-37-83(38-50-87)119(7,8)9)88-51-39-84(40-52-88)120(10,11)71-72-28-53-108-114(54-72)128-111-27-21-18-24-107(111)126(108)92-44-32-75-61-97-98-67-95-93-59-74-31-43-91(125-105-22-16-19-25-109(105)127-110-26-20-17-23-106(110)125)56-78(74)64-101(93)121(12,13)103(95)69-113(98)129-112(97)65-79(75)57-92/h16-70H,71H2,1-15H3.
What are the key properties of 9-N,23-N,23-N-tris(4-tert-butylphenyl)-9-N-[4-[1-[10-(18,18-dimethyl-23-phenoxazin-10-yl-14-oxaheptacyclo[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-tridecaen-9-yl)phenoxazin-3-yl]-2-methylpropan-2-yl]phenyl]-18,18-dimethyl-14-thiaheptacyclo[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?
9-N,23-N,23-N-tris(4-tert-butylphenyl)-9-N-[4-[1-[10-(18,18-dimethyl-23-phenoxazin-10-yl-14-oxaheptacyclo[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-tridecaen-9-yl)phenoxazin-3-yl]-2-methylpropan-2-yl]phenyl]-18,18-dimethyl-14-thiaheptacyclo[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 has a molecular weight of 1704.25 g/mol, XLogP of 35.68, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,23-N,23-N-tris(4-tert-butylphenyl)-9-N-[4-[1-[10-(18,18-dimethyl-23-phenoxazin-10-yl-14-oxaheptacyclo[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-tridecaen-9-yl)phenoxazin-3-yl]-2-methylpropan-2-yl]phenyl]-18,18-dimethyl-14-thiaheptacyclo[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 155362627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).